Synthesis and structural characterization of tris(2-mercapto-1-methylbenzimidazolyl)hydroborato cadmium halide complexes, {[Tm(MeBenz)]Cd(μ-Cl)}2 and [Tm(MeBenz)]CdI: a rare example of cadmium in a trigonal bipyramidal sulfur-rich coordination environment.
Palmer, Joshua H.; Parkin, Gerard; Dalton transactions (Cambridge, England : 2003) 43 (2014) 13874–13882; doi:10.1039/c4dt01820f

data_7032445
_publ_section_title
;
 Synthesis and structural characterization of
 tris(2-mercapto-1-methylbenzimidazolyl)hydroborato cadmium halide
 complexes, {[Tm(MeBenz)]Cd(\m-Cl)}2 and [Tm(MeBenz)]CdI: a rare example
 of cadmium in a trigonal bipyramidal sulfur-rich coordination
 environment.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13874
_journal_page_last               13882
_journal_paper_doi               10.1039/c4dt01820f
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C54 H50 B2 Cd2 Cl20 N12 S6'
_chemical_formula_weight         2014.84
_chemical_name_systematic
; 
 ? 
;
_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_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                104.902(4)
_cell_angle_beta                 94.113(4)
_cell_angle_gamma                104.429(4)
_cell_formula_units_Z            3
_cell_length_a                   12.773(3)
_cell_length_b                   20.555(5)
_cell_length_c                   24.286(6)
_cell_measurement_reflns_used    9922
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      32.29
_cell_measurement_theta_min      2.30
_cell_volume                     5904(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_av_unetI/netI     0.0416
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            70908
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         1.562
_exptl_absorpt_coefficient_mu    1.423
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_correction_T_min  0.5323
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.700
_exptl_crystal_description       rod
_exptl_crystal_F_000             3000
_exptl_crystal_size_max          1.080
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.140
_refine_diff_density_max         5.971
_refine_diff_density_min         -1.987
_refine_diff_density_rms         0.222
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1315
_refine_ls_number_reflns         24139
_refine_ls_number_restraints     540
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.0974
_refine_ls_R_factor_gt           0.0833
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0863P)^2^+83.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2156
_refine_ls_wR_factor_ref         0.2266
_reflns_Friedel_coverage         0.000
_reflns_number_gt                19891
_reflns_number_total             24139
_reflns_threshold_expression     'I > 2\s(I)'
_cod_duplicate_entry             7031943
_cod_data_source_file            c4dt01820f2.cif
_cod_data_source_block           tmcdclsolv
_cod_original_cell_volume        5904(3)
_cod_database_code               7032445
_shelx_estimated_absorpt_t_min   0.309
_shelx_estimated_absorpt_t_max   0.826
_shelxl_version_number           2013-4
_shelx_res_checksum              36357
_shelx_hkl_checksum              57180