Tris(2-mercaptoimidazolyl)hydroborato Cadmium Thiolate Complexes, [Tm<sup>Bu<sup>t</sup></sup>]CdSAr: Thiolate Exchange at Cadmium in a Sulfur-Rich Coordination Environment.
Kreider-Mueller, Ava; Quinlivan, Patrick J.; Owen, Jonathan S.; Parkin, Gerard; Inorganic chemistry 56 (2017) 4644–4654; doi:10.1021/acs.inorgchem.7b00296

data_4349416
_publ_section_title
;
 Tris(2-mercaptoimidazolyl)hydroborato Cadmium Thiolate Complexes,
 [Tm<sup>Bu<sup>t</sup></sup>]CdSAr: Thiolate Exchange at Cadmium in a
 Sulfur-Rich Coordination Environment.
;
_journal_issue                   8
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4644
_journal_page_last               4654
_journal_paper_doi               10.1021/acs.inorgchem.7b00296
_journal_volume                  56
_journal_year                    2017
_chemical_formula_sum            'C31 H47 B Cd N6 S4'
_chemical_formula_weight         755.19
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 104.297(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.870(3)
_cell_length_b                   20.191(5)
_cell_length_c                   16.929(4)
_cell_measurement_reflns_used    9977
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      30.66
_cell_measurement_theta_min      2.26
_cell_volume                     3600.4(16)
_computing_cell_refinement       'Bruker SAINT'
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_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_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  0.0515
_diffrn_reflns_av_unetI/netI     0.0395
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
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_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.683
_diffrn_reflns_theta_min         1.599
_exptl_absorpt_coefficient_mu    0.869
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6789
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_description       block
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
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_refine_diff_density_min         -0.318
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     404
_refine_ls_number_reflns         11149
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0335
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0386P)^2^+0.6535P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0724
_refine_ls_wR_factor_ref         0.0792
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8797
_reflns_number_total             11149
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            tmcdsbus10pq.cif
_cod_data_source_block           tmcdsbus10pq
_cod_original_cell_volume        3600.4(14)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4349416
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.888
_shelx_estimated_absorpt_t_max   0.918
_shelx_res_checksum              14706
_shelx_hkl_checksum              36314