Homoleptic Group 12 Metal Bis(mercaptoimidazolyl)borate Complexes M(BmR)2(M = Zn, Cd, Hg)
Hamsell M. Alvarez; Thuy B. Tran; Mary A. Richter; Dania M. Alyounes; Daniel Rabinovich; Joseph M. Tanski; Mariusz Krawiec; Inorganic Chemistry 42 (2003) 2149–2156; doi:10.1021/ic025780m

data_4313376
_publ_section_title
;
 Homoleptic Group 12 Metal Bis(mercaptoimidazolyl)borate Complexes
 M(BmR)2(M = Zn, Cd, Hg)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2149
_journal_page_last               2156
_journal_paper_doi               10.1021/ic025780m
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C18 H30 B2 Cd N8 O S5'
_chemical_formula_weight         668.82
_space_group_IT_number           96
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      96
_symmetry_space_group_name_Hall  'P 4nw 2abw'
_symmetry_space_group_name_H-M   'P 43 21 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.503(2)
_cell_length_b                   10.503(2)
_cell_length_c                   26.038(5)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    150.2
_cell_measurement_theta_max      0.0
_cell_measurement_theta_min      0.0
_cell_volume                     2872.3(10)
_computing_cell_refinement       'CrystalClear (Rigaku Corporation, 1999)'
_computing_data_collection       'CrystalClear (Rigaku Corporation, 1999)'
_computing_data_reduction        'CrystalClear (Rigaku Corporation, 1999)'
_computing_publication_material
'teXsan for Windows version 1.06 (MSC, 1997-1999)'
_computing_structure_refinement
'teXsan for Windows version 1.06 (MSC, 1997-1999)'
_computing_structure_solution
;
SIR92 (Altomare, et. al. 1994)
;
_diffrn_ambient_temperature      150.2
_diffrn_measurement_device       'Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_orient_matrix_UB_11      0.00000
_diffrn_orient_matrix_UB_12      0.00000
_diffrn_orient_matrix_UB_13      0.00000
_diffrn_orient_matrix_UB_21      0.00000
_diffrn_orient_matrix_UB_22      0.00000
_diffrn_orient_matrix_UB_23      0.00000
_diffrn_orient_matrix_UB_31      0.00000
_diffrn_orient_matrix_UB_32      0.00000
_diffrn_orient_matrix_UB_33      0.00000
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.04597
_diffrn_reflns_av_sigmaI/netI    0.005
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            29990
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         29.68
_diffrn_reflns_theta_min         2.35
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.152
_exptl_absorpt_correction_T_max  1.056
_exptl_absorpt_correction_T_min  0.708
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_density_meas      ?
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1360.00
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.89
_refine_diff_density_min         -1.01
_refine_ls_extinction_coef       0.000000268(8)
_refine_ls_extinction_expression 'equ(3) Acta Cryst.(1968) A24, p213.'
_refine_ls_extinction_method     'Zachariasen (1967)'
_refine_ls_goodness_of_fit_all   11.235
_refine_ls_goodness_of_fit_ref   11.310
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    3
_refine_ls_number_parameters     165
_refine_ls_number_reflns         4246
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0400
_refine_ls_shift/su_max          0.5200
_refine_ls_shift/su_mean         0.0049
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo)]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0430
_refine_ls_wR_factor_ref         0.0420
_reflns_number_gt                4246
_reflns_number_total             4475
_reflns_threshold_expression     I>3.00\s(I)
_cod_data_source_file            ic025780msi20030205_091749_2.cif
_cod_data_source_block           '_Template_texray.inf'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        2872.6(8)
_cod_original_sg_symbol_H-M      'P 43 21 2 '
_cod_original_formula_sum        'C18 H30 B2 Cd N8 O S5 '
_cod_database_code               4313376