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_7032446
_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            'C48 H46 B Cd I N6 S3'
_chemical_formula_weight         1053.20
_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                77.113(3)
_cell_angle_beta                 77.354(3)
_cell_angle_gamma                78.370(3)
_cell_formula_units_Z            2
_cell_length_a                   12.414(3)
_cell_length_b                   12.870(3)
_cell_length_c                   15.611(3)
_cell_measurement_reflns_used    9993
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      31.48
_cell_measurement_theta_min      2.55
_cell_volume                     2341.5(9)
_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 1.000
_diffrn_measured_fraction_theta_max 0.996
_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  0.0318
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            38324
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.508
_diffrn_reflns_theta_min         1.361
_exptl_absorpt_coefficient_mu    1.299
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.6736
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_description       block
_exptl_crystal_F_000             1060
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_refine_diff_density_max         1.449
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     603
_refine_ls_number_reflns         14251
_refine_ls_number_restraints     156
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0317
_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^)+(0.0334P)^2^+1.5894P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0722
_refine_ls_wR_factor_ref         0.0795
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11542
_reflns_number_total             14251
_reflns_threshold_expression     'I > 2\s(I)'
_cod_duplicate_entry             7031944
_cod_data_source_file            c4dt01820f2.cif
_cod_data_source_block           tmcdi_new
_cod_original_cell_volume        2341.6(8)
_cod_database_code               7032446
_shelx_estimated_absorpt_t_min   0.763
_shelx_estimated_absorpt_t_max   0.829
_shelxl_version_number           2013-4
_shelx_res_checksum              12455
_shelx_hkl_checksum              3633