Lithium cation conducting TDI anion-based ionic liquids.
Niedzicki, Leszek; Karpierz, Ewelina; Zawadzki, Maciej; Dranka, Maciej; Kasprzyk, Marta; Zalewska, Aldona; Marcinek, Marek; Zachara, Janusz; Domańska, Urszula; Wieczorek, Władysław; Physical chemistry chemical physics : PCCP 16 (2014) 11417–11425; doi:10.1039/c3cp55354j

data_7215771
_publ_section_title
;
 Lithium cation conducting TDI anion-based ionic liquids.
;
_journal_issue                   23
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              11417
_journal_page_last               11425
_journal_paper_doi               10.1039/c3cp55354j
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C12 F6 Li N8, C7 H13 N2'
_chemical_formula_sum            'C19 H13 F6 Li N10'
_chemical_formula_weight         502.33
_chemical_name_common            PMImLiTDI
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2012-05-27
_audit_creation_method
;
  Olex2 1.2-beta
  (compiled 2012.05.09 svn.r2324, GUI svn.r4230)
;
_cell_angle_alpha                74.9663(14)
_cell_angle_beta                 77.5238(13)
_cell_angle_gamma                78.6965(13)
_cell_formula_units_Z            2
_cell_length_a                   8.28368(13)
_cell_length_b                   11.45842(18)
_cell_length_c                   12.57923(20)
_cell_measurement_reflns_used    35212
_cell_measurement_temperature    100
_cell_measurement_theta_max      66.5607
_cell_measurement_theta_min      3.6919
_cell_volume                     1113.42(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 10.3347
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
  1 omega  -42.00  -11.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.0372  -77.0000  120.0000 31

  2 omega   15.00   53.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       41.0372   77.0000  -90.0000 38

  3 omega  -35.00   66.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       41.0372  -38.0000  120.0000 101

  4 omega   62.00   90.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       41.0372   38.0000   90.0000 28

  5 omega   11.00   58.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       41.0372   77.0000    0.0000 47

  6 omega   88.00  115.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       41.0372   77.0000  -90.0000 27

  7 omega   59.00  109.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       41.0372   77.0000 -120.0000 50

  8 omega   12.00   70.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       41.0372   57.0000 -150.0000 58

  9 omega    8.00   53.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       41.0372   77.0000 -120.0000 45

 10 omega   17.00   42.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       41.0372   38.0000   90.0000 25

 11 omega   -2.00   96.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       41.0372 -125.0000   30.0000 98

 12 omega   12.00   37.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       41.0372   57.0000    0.0000 25

 13 omega    9.00  113.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       41.0372   77.0000   90.0000 104

 14 omega  -70.00  -43.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -77.0000  -77.0000 -180.0000 27

 15 omega  -71.00  -45.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -77.0000  -71.0000    0.0000 26

 16 omega  -70.00  -44.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -77.0000  -76.0000  -51.0000 26

 17 omega  -70.00  -43.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -77.0000  -79.0000  153.0000 27

 18 omega -150.00 -123.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -77.0000  -73.0000   83.0000 27

 19 omega  -69.00  -43.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -77.0000  -77.0000 -150.0000 26

 20 omega  -69.00  -43.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -77.0000  -77.0000  120.0000 26

 21 omega  -68.00  -43.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -77.0000  -77.0000  -90.0000 25

 22 omega  -70.00  -44.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -77.0000  -75.0000  -27.0000 26

 23 omega -115.00  -90.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -77.0000  130.0000 -179.0000 25

 24 omega  -72.00  -45.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -77.0000  -69.0000 -148.0000 27

 25 omega  -69.00  -43.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -77.0000  -77.0000 -113.0000 26

 26 omega  -69.00  -43.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -77.0000  -77.0000   30.0000 26

 27 omega  -70.00  -44.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -77.0000  -72.0000  -89.0000 26

 28 omega  -70.00  -44.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -77.0000  -73.0000   83.0000 26

 29 omega  -69.00  -43.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -77.0000  -77.0000   60.0000 26

 30 omega  -71.00  -44.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -77.0000  -77.0000    0.0000 27

 31 omega   28.00   76.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       92.5000  -45.0000 -180.0000 48

 32 omega   59.00  170.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       92.5000   77.0000  120.0000 111

 33 omega   59.00  112.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       92.5000   77.0000 -150.0000 53

 34 omega   18.00   63.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       92.5000  -61.0000 -180.0000 45

 35 omega   60.00   86.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       92.5000   77.0000   30.0000 26

 36 omega  119.00  166.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       92.5000   77.0000 -180.0000 47

 37 omega   59.00   97.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       92.5000   77.0000 -180.0000 38

 38 omega   61.00  129.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       92.5000  -93.0000    0.0000 68

 39 omega  130.00  167.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       92.5000   77.0000   90.0000 37

 40 omega   88.00  127.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       92.5000   77.0000  -60.0000 39

 41 omega   60.00  111.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       92.5000   77.0000   90.0000 51

 42 omega   65.00  104.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       92.5000  -88.0000  -80.0000 39

 43 omega   60.00   85.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       92.5000   77.0000  -60.0000 25

 44 omega   40.00  103.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       92.5000  -77.0000   90.0000 63

 45 omega  132.00  159.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       92.5000   77.0000  -90.0000 27

 46 omega   60.00  122.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       92.5000   77.0000  -90.0000 62

 47 omega    8.00   35.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       92.5000  -88.0000  -80.0000 27

 48 omega   89.00  147.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       92.5000  -15.0000  -30.0000 58

 49 omega   32.00   66.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       92.5000   15.0000  150.0000 34

 50 omega   94.00  128.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       92.5000   15.0000  150.0000 34

 51 omega  151.00  176.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       92.5000   15.0000  150.0000 25

 52 omega   11.00   38.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       92.5000  -94.0000 -180.0000 27

 53 omega   36.00   63.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       92.5000  -15.0000  -30.0000 27

 54 omega   10.00   35.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       92.5000  -15.0000  -30.0000 25

 55 omega  130.00  161.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       92.5000  130.0000    0.0000 31

 56 omega   92.00  169.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       92.5000   77.0000   60.0000 77

 57 omega  113.00  140.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       92.5000   45.0000   90.0000 27

 58 omega  114.00  165.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       92.5000   77.0000 -150.0000 51

 59 omega   70.00  120.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       92.5000  -92.0000 -148.0000 50

 60 omega   59.00   89.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       92.5000   77.0000   60.0000 30

 61 omega  100.00  154.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       92.5000   77.0000    0.0000 54

 62 omega   30.00   61.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       92.5000  -45.0000   60.0000 31

 63 omega   77.00  104.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       92.5000   45.0000   90.0000 27

 64 omega   60.00   93.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       92.5000   77.0000    0.0000 33

 65 omega   59.00  136.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       92.5000   77.0000 -120.0000 77

 66 omega   21.00   77.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       92.5000  -45.0000   90.0000 56

 67 omega   54.00   79.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       92.5000  -94.0000  150.0000 25

 68 omega   22.00  121.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       92.5000  -61.0000 -120.0000 99

 69 omega   97.00  138.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       92.5000   77.0000  -30.0000 41

 70 omega   60.00   95.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       92.5000   77.0000  -30.0000 35

 71 omega  133.00  160.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       92.5000   61.0000  120.0000 27

 72 omega   81.00  108.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       92.5000   61.0000  120.0000 27

 73 omega  146.00  171.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       92.5000   77.0000  150.0000 25

 74 omega   92.00  130.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       92.5000   61.0000 -180.0000 38

 75 omega   21.00   49.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       92.5000 -125.0000 -150.0000 28

 76 omega   58.00   96.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       92.5000 -125.0000 -150.0000 38

 77 omega   21.00   48.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       92.5000 -125.0000 -120.0000 27

 78 omega   60.00   94.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       92.5000 -125.0000 -120.0000 34

 79 omega   66.00  102.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       92.5000   45.0000   60.0000 36

 80 omega   49.00   74.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       92.5000  -94.0000   60.0000 25

 81 omega   75.00  102.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       92.5000  125.0000  150.0000 27

 82 omega  130.00  165.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       92.5000  125.0000  150.0000 35

 83 omega   61.00  135.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       92.5000   77.0000  150.0000 74

 84 omega -115.00  -11.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.0372  -57.0000   30.0000 104

 85 omega  -98.00  -18.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.0372  125.0000 -180.0000 80

 86 omega -120.00   -7.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.0372  -77.0000 -150.0000 113

 87 omega  -75.00   38.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.0372   77.0000   90.0000 113

 88 omega  -75.00   38.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.0372   77.0000  -30.0000 113

 89 omega  -48.00  130.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       41.0372    0.0000 -150.0000 178

 90 omega  -48.00  130.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       41.0372    0.0000 -180.0000 178

 91 omega   11.00  115.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       41.0372   57.0000   90.0000 104

 92 omega    7.00  120.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       41.0372   77.0000  -30.0000 113

 93 omega  -35.00   67.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       41.0372  -38.0000   60.0000 102

 94 omega   64.00  115.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       41.0372  140.0000   64.0000 51

 95 omega   15.00  117.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       41.0372   38.0000 -180.0000 102

 96 omega  -38.00   75.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       41.0372  -77.0000   30.0000 113

 97 omega -156.00  -43.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -77.0000  -77.0000 -113.0000 113

 98 omega -153.00  -45.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -77.0000  -71.0000   69.0000 108

 99 omega -152.00  -45.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -77.0000  -68.0000  146.0000 107

100 omega -153.00  -45.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -77.0000  -71.0000  -55.0000 108

101 omega -155.00  -44.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -77.0000  -75.0000  -27.0000 111

102 omega -155.00  -44.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -77.0000  -76.0000  -12.0000 111

103 omega -156.00  -43.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -77.0000  -77.0000  -60.0000 113

104 omega -153.00  -45.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -77.0000  -71.0000   37.0000 108

105 omega -153.00  -45.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -77.0000  -70.0000   91.0000 108

106 omega -153.00  -45.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -77.0000  -69.0000 -178.0000 108

107 omega   18.00   77.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       92.5000  -45.0000 -120.0000 59

108 omega   59.00  171.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       92.5000   77.0000  -30.0000 112

109 omega   15.00   69.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       92.5000  -30.0000   30.0000 54

110 omega   18.00   77.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       92.5000  -45.0000  -90.0000 59

111 omega   14.00  126.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       92.5000  -77.0000    0.0000 112

112 omega   62.00  157.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       92.5000   61.0000  150.0000 95

113 omega   59.00  171.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       92.5000   77.0000 -120.0000 112

114 omega   65.00  167.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       92.5000   45.0000   60.0000 102

115 omega   18.00   96.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       92.5000 -125.0000 -120.0000 78

116 omega   62.00  167.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       92.5000   61.0000  -60.0000 105

117 omega   59.00  171.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       92.5000   77.0000  -90.0000 112

118 omega   62.00  170.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       92.5000   30.0000 -150.0000 108

119 omega   65.00  167.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       92.5000   45.0000   90.0000 102

120 omega   70.00  167.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       92.5000  130.0000   71.0000 97

121 omega    8.00  132.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       92.5000  -92.0000 -148.0000 124

122 omega   18.00   77.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       92.5000  -45.0000   90.0000 59

123 omega   14.00  126.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       92.5000  -77.0000 -120.0000 112

124 omega   59.00  171.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       92.5000   77.0000  150.0000 112

125 omega   59.00  171.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       92.5000   77.0000    0.0000 112

126 omega   62.00  170.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       92.5000   30.0000   30.0000 108

127 omega   59.00  171.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       92.5000   77.0000 -180.0000 112

128 omega   14.00  126.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       92.5000  -77.0000   60.0000 112

129 omega   65.00  167.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       92.5000   45.0000  -90.0000 102

130 omega   18.00   96.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       92.5000 -125.0000 -150.0000 78

131 omega   59.00  171.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       92.5000   77.0000   90.0000 112

132 omega   15.00   69.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       92.5000  -30.0000  120.0000 54
;
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0024727000
_diffrn_orient_matrix_UB_12      -0.1047309000
_diffrn_orient_matrix_UB_13      0.1053308000
_diffrn_orient_matrix_UB_21      -0.0508885000
_diffrn_orient_matrix_UB_22      0.0939069000
_diffrn_orient_matrix_UB_23      0.0739656000
_diffrn_orient_matrix_UB_31      -0.1857465000
_diffrn_orient_matrix_UB_32      -0.0054544000
_diffrn_orient_matrix_UB_33      0.0044315000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_av_unetI/netI     0.0101
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            60286
_diffrn_reflns_theta_full        66.67
_diffrn_reflns_theta_max         66.67
_diffrn_reflns_theta_min         3.69
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.157
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75573
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhombohedral
_exptl_crystal_F_000             508
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.212
_refine_diff_density_min         -0.272
_refine_diff_density_rms         0.036
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         3923
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0285
_refine_ls_R_factor_gt           0.0275
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0351P)^2^+0.4509P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0704
_refine_ls_wR_factor_ref         0.0711
_reflns_number_gt                3779
_reflns_number_total             3923
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cp55354j2.cif
_cod_data_source_block           (2)pmimlitdi
_cod_depositor_comments
'Adding full bibliography for 7215770--7215772.cif.'
_cod_original_cell_volume        1113.43(3)
_cod_database_code               7215771