Evaluating a Crystal Energy Landscape in the Context of Industrial Polymorph Screening
Ismail, Salima Z.; Anderton, Clare L.; Copley, Royston C. B.; Price, Louise S.; Price, Sarah L.; Crystal Growth & Design 13 (2013) 2396–; doi:10.1021/cg400090r

data_4507811
_publ_section_title
;
 Evaluating a Crystal Energy Landscape in the Context of Industrial
 Polymorph Screening
;
_journal_issue                   6
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              2396
_journal_paper_doi               10.1021/cg400090r
_journal_volume                  13
_journal_year                    2013
_chemical_formula_moiety         'C20 H14 Cl2 F N O3, C5 H9 N O'
_chemical_formula_sum            'C25 H23 Cl2 F N2 O4'
_chemical_formula_weight         505.35
_chemical_name_systematic
;
6-[(5-Chloro-2-{[(4-chloro-2-fluorophenyl)methyl]oxy}phenyl)methyl]-
2-pyridinecarboxylic acid, N-methyl-2-pyrrolidone solvate (1:1)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_method
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_cell_angle_alpha                82.629(2)
_cell_angle_beta                 86.174(2)
_cell_angle_gamma                71.791(2)
_cell_formula_units_Z            2
_cell_length_a                   7.6611(2)
_cell_length_b                   10.3298(3)
_cell_length_c                   15.5587(4)
_cell_measurement_reflns_used    41576
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      75.3898
_cell_measurement_theta_min      4.5316
_cell_volume                     1159.49(6)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_molecular_graphics    'SHELXTL XP V5.10 XP (Bruker, 1998)'
_computing_publication_material  'SHELXTL XCIF V6.12 XP (Bruker, 2001)'
_computing_structure_refinement  'SHELXTL XL V6.12 XP (Bruker, 2001)'
_computing_structure_solution    'SHELXTL XS V6.12 XP (Bruker, 2001)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.2872
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details
;
  1 omega  -98.00   -3.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -42.0175  125.0000 -180.0000 95

  2 omega -116.00  -14.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -42.0175  -45.0000   52.0000 102

  3 omega -117.00  -60.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -42.0175  -37.0000  146.0000 57

  4 omega  -76.00   32.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -42.0175   77.0000   60.0000 108

  5 omega  -50.00  -17.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -42.0175  -37.0000  146.0000 33

  6 omega   20.00   46.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       42.0175   38.0000  -90.0000 26

  7 omega   72.00  110.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       42.0175   38.0000  -90.0000 38

  8 omega    9.00   34.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       42.0175   77.0000 -120.0000 25

  9 omega    8.00   33.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       44.0000   86.0000   85.0000 25

 10 omega   11.00   39.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       46.0000   81.0000  151.0000 28

 11 omega   12.00   38.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       46.0000   83.0000  -76.0000 26

 12 omega   13.00   38.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       48.0000   83.0000   69.0000 25

 13 omega   18.00   45.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       52.0000   79.0000    5.0000 27

 14 omega  -45.00  -20.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -54.0000  -82.0000  162.0000 25

 15 omega  -47.00  -22.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -54.0000  -79.0000   48.0000 25

 16 omega   28.00  104.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       60.0000   77.0000  -74.0000 76

 17 omega   31.00   57.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       62.0000   77.0000 -126.0000 26

 18 omega   29.00   61.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       62.0000   75.0000   17.0000 32

 19 omega  -64.00  -38.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -70.0000  -75.0000   41.0000 26

 20 omega -135.00  -93.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -72.0000  -73.0000 -164.0000 42

 21 omega  -65.00  -39.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -72.0000  -73.0000 -164.0000 26

 22 omega -123.00  -94.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -74.0000  -77.0000  108.0000 29

 23 omega  -66.00  -40.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -74.0000  -77.0000  108.0000 26

 24 omega  -70.00  -45.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -76.0000  -66.0000  120.0000 25

 25 omega -142.00  -44.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -76.0000  -73.0000    7.0000 98

 26 omega  -72.00  -46.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -76.0000  -71.0000  -70.0000 26

 27 omega  -69.00  -42.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -76.0000  -77.0000  158.0000 27

 28 omega -149.00 -123.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -76.0000  -77.0000  158.0000 26

 29 omega -136.00 -107.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -76.0000  -66.0000  120.0000 29

 30 omega  -74.00  -44.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -76.0000  -77.0000  -77.0000 30

 31 omega  -72.00  -46.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -78.0000  -73.0000   31.0000 26

 32 omega  -81.00  -47.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -80.0000  -73.0000 -120.0000 34

 33 omega  -78.00  -48.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -80.0000  -73.0000   78.0000 30

 34 omega -159.00  -49.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -82.0000  -77.0000  -29.0000 110

 35 omega  -81.00  -55.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -86.0000  -71.0000 -158.0000 26

 36 omega -162.00 -136.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -86.0000  -71.0000 -158.0000 26

 37 omega  -83.00  -57.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -88.0000  -71.0000 -177.0000 26

 38 omega  -85.00  -59.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -91.0000  -71.0000    9.0000 26

 39 omega  -90.00  -64.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -91.0000  -67.0000 -146.0000 26

 40 omega  -86.00  -60.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -91.0000  -69.0000 -100.0000 26

 41 omega  -86.00  -60.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -91.0000  -75.0000  -77.0000 26

 42 omega  -82.00  -57.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -91.0000  -77.0000 -120.0000 25

 43 omega  -82.00  -57.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -91.0000  -77.0000   90.0000 25

 44 omega  -84.00  -58.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -91.0000  -75.0000   37.0000 26

 45 omega  -83.00  -57.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -91.0000  -77.0000    0.0000 26

 46 omega  -83.00  -57.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -91.0000  -77.0000  -60.0000 26

 47 omega  -82.00  -57.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -91.0000  -77.0000  150.0000 25

 48 omega  -84.00  -58.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -91.0000  -77.0000  -30.0000 26

 49 omega  -85.00  -59.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -91.0000  -73.0000  160.0000 26

 50 omega  -84.00  -58.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -91.0000  -75.0000  132.0000 26

 51 omega  -85.00  -59.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -91.0000  -69.0000   61.0000 26

 52 omega   77.00  103.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000    0.0000 26

 53 omega  126.00  177.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000  150.0000 51

 54 omega   77.00  112.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000  150.0000 35

 55 omega  139.00  164.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000  -90.0000 25

 56 omega   79.00  124.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000  -90.0000 45

 57 omega  129.00  158.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   45.0000   90.0000 29

 58 omega   84.00  121.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   45.0000   90.0000 37

 59 omega   62.00  149.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  179.0000  150.0000 87

 60 omega   77.00  151.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000  120.0000 74

 61 omega  128.00  163.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000   30.0000 35

 62 omega  151.00  176.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000    0.0000 25

 63 omega   77.00  103.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000   30.0000 26

 64 omega   93.00  119.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   45.0000  -30.0000 26

 65 omega   97.00  145.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  111.0000  120.0000 48

 66 omega  109.00  134.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -77.0000  -60.0000 25

 67 omega  106.00  132.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000  -30.0000 26

 68 omega   42.00   80.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -77.0000  -60.0000 38

 69 omega   77.00  103.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000  -30.0000 26

 70 omega   36.00   70.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -37.0000 -122.0000 34

 71 omega   37.00   71.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -45.0000 -150.0000 34

 72 omega  136.00  162.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   45.0000  -90.0000 26

 73 omega  130.00  164.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   37.0000  -57.0000 34

 74 omega  113.00  176.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000  -60.0000 63

 75 omega   77.00  103.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000  -60.0000 26

 76 omega   91.00  135.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -77.0000 -180.0000 44

 77 omega   84.00  153.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   45.0000  120.0000 69

 78 omega   43.00   69.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -77.0000 -180.0000 26

 79 omega   83.00  178.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   45.0000   60.0000 95

 80 omega   91.00  117.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -77.0000 -120.0000 26

 81 omega   73.00  110.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -96.0000  115.0000 37

 82 omega  132.00  165.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000   90.0000 33

 83 omega   79.00  105.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000   90.0000 26

 84 omega   54.00   80.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  179.0000  120.0000 26

 85 omega   83.00  148.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  179.0000  120.0000 65

 86 omega   37.00   69.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -96.0000  115.0000 32

 87 omega   70.00  118.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -116.0000  -72.0000 48

 88 omega   90.00  117.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -123.0000 -104.0000 27

 89 omega  109.00  150.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  179.0000   90.0000 41

 90 omega   39.00   65.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  179.0000   90.0000 26

 91 omega   49.00   76.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -123.0000 -104.0000 27

 92 omega   37.00   77.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -45.0000  -60.0000 40

 93 omega   38.00   64.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -45.0000  150.0000 26

 94 omega   84.00  177.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   45.0000    0.0000 93

 95 omega   77.00  103.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000   60.0000 26

 96 omega   92.00  144.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -77.0000  120.0000 52

 97 omega   38.00  123.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -130.0000  129.0000 85

 98 omega   36.00   84.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -77.0000  120.0000 48

 99 omega   77.00  163.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000 -120.0000 86

100 omega  137.00  178.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   45.0000  -30.0000 41

101 omega   92.00  138.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   45.0000   30.0000 46

102 omega   33.00   79.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -77.0000  150.0000 46

103 omega   77.00  154.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000 -150.0000 77

104 omega   77.00  177.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000 -180.0000 100

105 omega    2.00   99.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       42.0175 -125.0000   30.0000 97

106 omega   16.00  118.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       42.0175   38.0000  -30.0000 102

107 omega    8.00  121.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       42.0175   77.0000    0.0000 113

108 omega    2.00   99.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       42.0175 -125.0000 -180.0000 97

109 omega    8.00   35.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       44.0000   86.0000   85.0000 27

110 omega   11.00   46.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       46.0000   81.0000  151.0000 35

111 omega   13.00   45.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       48.0000   82.0000  -35.0000 32

112 omega   15.00   46.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   81.0000  114.0000 31

113 omega   15.00   45.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   82.0000 -154.0000 30

114 omega   22.00  135.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       56.0000   77.0000 -159.0000 113

115 omega   27.00  138.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       60.0000   75.0000  156.0000 111

116 omega   26.00  139.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       60.0000   77.0000  -74.0000 113

117 omega   28.00  141.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       62.0000   77.0000 -126.0000 113

118 omega   30.00  143.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       64.0000   77.0000  133.0000 113

119 omega   31.00  142.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       64.0000   75.0000   -1.0000 111

120 omega   30.00  143.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       64.0000   77.0000  -21.0000 113

121 omega   32.00  145.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       66.0000   77.0000   45.0000 113

122 omega   83.00  178.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   45.0000 -120.0000 95

123 omega   36.00   77.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -45.0000  -30.0000 41

124 omega   79.00  178.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  111.0000  -30.0000 99

125 omega   34.00  150.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  179.0000 -120.0000 116

126 omega   36.00   77.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -45.0000  -90.0000 41

127 omega   34.00  150.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  179.0000    0.0000 116

128 omega   50.00  178.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   15.0000 -150.0000 128

129 omega   79.00  178.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  111.0000    0.0000 99

130 omega   77.00  102.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000  120.0000 25

131 omega   79.00  178.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  111.0000 -150.0000 99
;
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur A Nova'
_diffrn_measurement_method       \w
_diffrn_orient_matrix_UB_11      0.1168198000
_diffrn_orient_matrix_UB_12      -0.1356248000
_diffrn_orient_matrix_UB_13      -0.0333209000
_diffrn_orient_matrix_UB_21      -0.1498275000
_diffrn_orient_matrix_UB_22      -0.0662997000
_diffrn_orient_matrix_UB_23      0.0330631000
_diffrn_orient_matrix_UB_31      -0.0935579000
_diffrn_orient_matrix_UB_32      0.0466900000
_diffrn_orient_matrix_UB_33      -0.0881633000
_diffrn_radiation_collimation    '0.5 mm pinhole'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Nova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_av_sigmaI/netI    0.0086
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            44918
_diffrn_reflns_theta_full        75.56
_diffrn_reflns_theta_max         75.56
_diffrn_reflns_theta_min         4.54
_exptl_absorpt_coefficient_mu    2.898
_exptl_absorpt_correction_T_max  0.529
_exptl_absorpt_correction_T_min  0.406
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.

T_min and T_max above scaled as suggested by the IUCr, since
software gives a relative correction, with T_max = 1.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             524
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.387
_refine_diff_density_min         -0.271
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     'SHELXTL XL V6.12 XP (Bruker, 2001)'
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     312
_refine_ls_number_reflns         4779
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0302
_refine_ls_R_factor_gt           0.0302
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0397P)^2^+0.4552P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0789
_refine_ls_wR_factor_ref         0.0789
_reflns_number_gt                4765
_reflns_number_total             4779
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg400090r_si_002.cif
_cod_data_source_block           Form3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.3.1 from 2005-06-27 (36
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.3.1 from 2005-06-27 (49
times).

'_geom_torsion_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.3.1 from 2005-06-27 (59 times).

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1159.50(5)
_cod_database_code               4507811
_computing_data_merging          'SHELXTL XL V6.12 XP (Bruker, 2001)'