Bis[tris(3-cyclohexylpyrazol-1-yl)hydridoborato]copper(II) dichloromethane disolvate
Halcrow, Malcolm A.; Kilner, Colin A.; Thornton-Pett, Mark; Acta Crystallographica Section C 57 (2001) 711–713; doi:10.1107/S0108270101005510

data_2012008
_publ_section_title
;
 Bis[tris(3-cyclohexylpyrazol-1-yl)hydridoborato]copper(II)
 dichloromethane disolvate
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              711
_journal_page_last               713
_journal_paper_doi               10.1107/S0108270101005510
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Cu(C27 H40 BN6 )2 ] , 2C H2 Cl2 '
_chemical_formula_moiety         'C54 H80 B2 Cu N12, 2C H2 Cl2'
_chemical_formula_sum            'C56 H84 B2 Cl4 Cu N12'
_chemical_formula_weight         1152.31
_chemical_name_systematic
;Bis(hydridotris-{3-cyclohexylpyrazol-1-yl}borato)copper(II)
 bis(dichloromethane)
solvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.6939(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.0758(2)
_cell_length_b                   18.3961(3)
_cell_length_c                   13.0405(2)
_cell_measurement_reflns_used    33672
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.74
_cell_volume                     3034.22(8)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1996)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'ORTEX (McArdle, 1995)'
_computing_publication_material  'local program'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full .994
_diffrn_measured_fraction_theta_max .994
_diffrn_measurement_device_type
'Nonius KappaCCD area detector diffractometer'
_diffrn_measurement_method       'Area detector scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0570
_diffrn_reflns_av_sigmaI/netI    .0356
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            33672
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.74
_exptl_absorpt_coefficient_mu    .582
_exptl_absorpt_correction_T_max  .813
_exptl_absorpt_correction_T_min  .634
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Rectangular prism'
_exptl_crystal_F_000             1222
_exptl_crystal_size_max          .86
_exptl_crystal_size_mid          .40
_exptl_crystal_size_min          .37
_refine_diff_density_max         .93
_refine_diff_density_min         -.62
_refine_ls_extinction_coef       .011(3)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         6916
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          .0722
_refine_ls_R_factor_gt           .0578
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0947P)^2^+1.9928P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1726
_reflns_number_gt                5524
_reflns_number_total             6916
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bm1451.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2012008
_cod_database_fobs_code          2012008