Piperazine derivatives of boronic acids – potential bifunctional biologically active compounds
Adamczyk-Woźniak, Agnieszka; Czerwińska, Karolina; Madura, Izabela D.; Matuszewska, Alicja; Sporzyński, Andrzej; Żubrowska-Zembrzuska, Anna; New J. Chem. 39 (2015) 4308–; doi:10.1039/C5NJ00084J

data_7054750
_publ_section_title
;
 Piperazine derivatives of boronic acids -- potential bifunctional
 biologically active compounds
;
_journal_issue                   6
_journal_name_full               'New J. Chem.'
_journal_page_first              4308
_journal_paper_doi               10.1039/C5NJ00084J
_journal_volume                  39
_journal_year                    2015
_chemical_formula_moiety         'C17 H20 B N3 O4'
_chemical_formula_sum            'C17 H20 B N3 O4'
_chemical_formula_weight         341.17
_chemical_name_systematic
;
2-((4-(4-nitrophenyl)piperazin-1-yl)methyl)phenylboronic acid
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2013.12.10 svn.r2850 for OlexSys, GUI svn.r4736)
;
_audit_update_record
;
2014-12-17 deposited with the CCDC.
2015-03-17 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.7068(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.32568(6)
_cell_length_b                   9.10656(10)
_cell_length_c                   18.03844(12)
_cell_measurement_reflns_used    42945
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      67.1220
_cell_measurement_theta_min      4.2570
_cell_volume                     1696.05(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics
;
K. Brandenburg Diamond - Crystal and Molecular Structure Visualization,
 Version  3.2i; Crystal Impact GbR: Bonn, Germany.
Ortep-3 for Windows: L. J. Farrugia, J. Appl. Cryst (1997), 30, 565
;
_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.
L. Spek Single-crystal structure validation with the program PLATON J. Appl.
Crystallogr. 36 (2003) 7-13.
;
_computing_structure_refinement
;
SHELX, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
SHELX, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 10.3347
_diffrn_measured_fraction_theta_full 0.9978
_diffrn_measured_fraction_theta_max 0.9978
_diffrn_measurement_details
;
  1 omega  -85.00  -32.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -10.5498  -45.0000   30.0000 53

  2 omega  -36.00   17.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -10.5498  -45.0000  120.0000 53

  3 omega   31.00   89.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       10.5498   77.0000  300.0000 58

  4 omega   32.00   85.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       10.5498   45.0000  120.0000 53

  5 omega  -35.00   23.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -10.5498  -77.0000   30.0000 58

  6 omega  -23.00   35.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       10.5498   77.0000  270.0000 58

  7 omega   31.00   89.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       10.5498   77.0000  150.0000 58

  8 omega  -14.00   44.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       10.5498  -77.0000  210.0000 58

  9 omega   18.00   79.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -10.5498    0.0000   90.0000 61

 10 omega   32.00   85.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       10.5498   45.0000  270.0000 53

 11 omega   31.00   89.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       10.5498   77.0000   30.0000 58

 12 omega   18.00   79.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -10.5498    0.0000  300.0000 61

 13 omega  -35.00   23.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -10.5498  -77.0000  270.0000 58

 14 omega  -15.00   38.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       10.5498  -45.0000  120.0000 53

 15 omega  -14.00   44.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       10.5498  -77.0000  330.0000 58

 16 omega  -14.00   44.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       10.5498  -77.0000    0.0000 58

 17 omega   32.00   85.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       10.5498   45.0000  180.0000 53

 18 omega   32.00   85.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       10.5498   45.0000  300.0000 53

 19 omega  -38.00   15.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -10.5498   45.0000  180.0000 53

 20 omega -114.00  -58.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -90.0000  -70.0000  130.0000 56

 21 omega -115.00  -62.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -90.0000  -45.0000  330.0000 53

 22 omega -114.00  -56.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -90.0000  -77.0000  240.0000 58

 23 omega  -62.00   -1.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -90.0000    0.0000   60.0000 61

 24 omega -114.00  -57.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -90.0000  -72.0000   92.0000 57

 25 omega -114.00  -58.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -90.0000  -71.0000  188.0000 56

 26 omega -114.00  -56.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -90.0000  -77.0000   60.0000 58

 27 omega -113.00  -59.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -90.0000  -62.0000  348.0000 54

 28 omega -114.00  -56.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -90.0000  -77.0000   90.0000 58

 29 omega -113.00  -59.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -90.0000  -62.0000  198.0000 54

 30 omega -114.00  -58.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -90.0000  -71.0000  271.0000 56

 31 omega -114.00  -56.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -90.0000  -77.0000    0.0000 58

 32 omega -115.00  -62.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -90.0000  -45.0000  120.0000 53

 33 omega -114.00  -60.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -90.0000  -58.0000   42.0000 54

 34 omega -114.00  -61.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -90.0000  -55.0000   23.0000 53

 35 omega -115.00  -62.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -90.0000  -45.0000   60.0000 53

 36 omega -114.00  -57.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -90.0000  -76.0000   35.0000 57

 37 omega -114.00  -56.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -90.0000  -77.0000  120.0000 58

 38 omega -115.00  -59.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -90.0000  -30.0000   18.0000 56

 39 omega -178.00 -117.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -90.0000    0.0000  120.0000 61

 40 omega -114.00  -61.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -90.0000  -52.0000  230.0000 53

 41 omega -115.00  -62.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -90.0000  -45.0000  300.0000 53

 42 omega -115.00  -62.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -90.0000  -45.0000  240.0000 53

 43 omega -114.00  -56.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -90.0000  -77.0000  300.0000 58

 44 omega -114.00  -61.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -90.0000  -55.0000  127.0000 53

 45 omega -114.00  -56.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -90.0000  -77.0000  150.0000 58

 46 omega -113.00  -58.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -90.0000  -68.0000  278.0000 55

 47 omega -114.00  -57.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -90.0000  -75.0000  250.0000 57

 48 omega -114.00  -55.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -90.0000  -26.0000  259.0000 59

 49 omega -114.00  -56.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -90.0000  -77.0000   30.0000 58

 50 omega -114.00  -56.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -90.0000  -77.0000  330.0000 58

 51 omega -122.00  -19.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -90.0000  126.0000  194.0000 103

 52 omega -114.00  -56.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -90.0000  -77.0000  270.0000 58

 53 omega -114.00  -56.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -90.0000  -77.0000  180.0000 58

 54 omega -114.00  -56.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -90.0000  -77.0000  210.0000 58

 55 omega -114.00  -59.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -90.0000  -67.0000  298.0000 55

 56 omega   19.00   72.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -45.0000  120.0000 53

 57 omega   60.00  118.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   77.0000   60.0000 58

 58 omega   60.00  118.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   77.0000  180.0000 58

 59 omega  119.00  177.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   -9.0000  192.0000 58

 60 omega   19.00   72.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -45.0000   60.0000 53

 61 omega   60.00  118.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   77.0000  210.0000 58

 62 omega   11.00   80.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -17.0000  172.0000 69

 63 omega   15.00   73.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -77.0000  330.0000 58

 64 omega   60.00  118.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   77.0000   90.0000 58

 65 omega   12.00   80.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -18.0000  329.0000 68

 66 omega   66.00  119.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   45.0000   30.0000 53

 67 omega   62.00  121.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -12.0000  256.0000 59

 68 omega   60.00  118.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   77.0000  300.0000 58

 69 omega   69.00  127.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -77.0000   90.0000 58

 70 omega   60.00  118.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   77.0000  150.0000 58

 71 omega   14.00   71.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   12.0000   68.0000 57

 72 omega   19.00   72.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -45.0000  330.0000 53

 73 omega   66.00  119.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   45.0000   90.0000 53

 74 omega  115.00  168.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   45.0000  180.0000 53

 75 omega   60.00  118.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   77.0000  270.0000 58

 76 omega  115.00  168.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   45.0000  330.0000 53

 77 omega   70.00  123.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -54.0000  157.0000 53

 78 omega    8.00   67.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   -9.0000  192.0000 59

 79 omega   15.00   73.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -77.0000  150.0000 58

 80 omega   69.00  127.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -77.0000  270.0000 58

 81 omega   68.00  121.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -45.0000  180.0000 53

 82 omega   68.00  121.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -45.0000  300.0000 53

 83 omega   19.00   72.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -45.0000  150.0000 53

 84 omega   66.00  119.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   45.0000  300.0000 53

 85 omega   60.00  118.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   77.0000  330.0000 58

 86 omega   66.00  119.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   45.0000  210.0000 53

 87 omega   66.00  119.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   45.0000   60.0000 53

 88 omega  115.00  168.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   45.0000    0.0000 53

 89 omega   57.00  109.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -15.0000  111.0000 52

 90 omega   66.00  168.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   45.0000  270.0000 102

 91 omega   66.00  168.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   45.0000  240.0000 102

 92 omega   69.00  127.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -77.0000  120.0000 58

 93 omega   60.00  118.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   77.0000    0.0000 58

 94 omega   60.00  118.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   77.0000  240.0000 58

 95 omega   68.00  130.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -87.0000  185.0000 62

 96 omega   68.00  132.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -91.0000   34.0000 64

 97 omega   57.00  117.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   24.0000  149.0000 60

 98 omega   44.00  112.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   18.0000  211.0000 68

 99 omega  118.00  178.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       93.5000    0.0000  120.0000 60

100 omega    4.00   64.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       93.5000    0.0000   60.0000 60

101 omega -178.00   -1.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -90.0000    0.0000  210.0000 177

102 omega -178.00   -1.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -90.0000    0.0000  150.0000 177

103 omega -178.00   -1.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -90.0000    0.0000  240.0000 177

104 omega -178.00   -1.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -90.0000    0.0000  270.0000 177

105 omega -178.00   -1.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -90.0000    0.0000  300.0000 177

106 omega -178.00   -1.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -90.0000    0.0000   30.0000 177

107 omega -178.00   -1.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -90.0000    0.0000   90.0000 177

108 omega -178.00   -1.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -90.0000    0.0000  180.0000 177

109 omega -178.00   -1.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -90.0000    0.0000  330.0000 177

110 omega -178.00  -90.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -90.0000    0.0000   60.0000 88
;
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.1294776000
_diffrn_orient_matrix_UB_12      0.0415273000
_diffrn_orient_matrix_UB_13      0.0359460000
_diffrn_orient_matrix_UB_21      0.0617850000
_diffrn_orient_matrix_UB_22      -0.0206225000
_diffrn_orient_matrix_UB_23      0.0774762000
_diffrn_orient_matrix_UB_31      0.0409232000
_diffrn_orient_matrix_UB_32      0.1627182000
_diffrn_orient_matrix_UB_33      0.0006474000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0670
_diffrn_reflns_av_unetI/netI     0.0154
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            77017
_diffrn_reflns_theta_full        67.07
_diffrn_reflns_theta_max         67.07
_diffrn_reflns_theta_min         4.90
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.782
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.43881
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
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    1.336
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             720
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: water, methanol'
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.253
_refine_diff_density_min         -0.193
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       0.0022(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3017
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0364
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0533P)^2^+0.6504P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0976
_refine_ls_wR_factor_ref         0.0984
_reflns_number_gt                2922
_reflns_number_total             3017
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5nj00084j2.cif
_cod_data_source_block           (4)
_cod_depositor_comments
'Adding full bibliography for 7054747--7054752.cif.'
_cod_database_code               7054750