Chemistry of group 5 metallaboranes with heterocyclic thiol ligands: a combined experimental and theoretical study.
Prakash, Rini; Haridas, Anagha; Bakthavachalam, K.; Roisnel, Thierry; Halet, Jean-François; Ghosh, Sundargopal; Dalton transactions (Cambridge, England : 2003) 50 (2021) 4036–4044; doi:10.1039/d0dt04362a

data_7706621
_publ_section_title
;
 Chemistry of group 5 metallaboranes with heterocyclic thiol ligands: a
 combined experimental and theoretical study.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4036
_journal_page_last               4044
_journal_paper_doi               10.1039/d0dt04362a
_journal_volume                  50
_journal_year                    2021
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C17 H19 Cl3 N S2 Ta'
_chemical_formula_sum            'C17 H19 Cl3 N S2 Ta'
_chemical_formula_weight         588.75
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/ccdc.csd.cc26s69j
_audit_update_record
;
2020-12-21 deposited with the CCDC.	2021-02-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 116.994(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.1531(19)
_cell_length_b                   8.2431(10)
_cell_length_c                   16.1868(17)
_cell_measurement_reflns_used    9310
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.5035
_cell_measurement_theta_min      2.8304
_cell_measurement_wavelength     0.71073
_cell_volume                     1920.5(4)
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_collection       'Bruker APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics
;
   'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2016)'
;
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2020)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018_2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_orient_matrix_UB_11      0.0263694
_diffrn_orient_matrix_UB_12      0.1101077
_diffrn_orient_matrix_UB_13      0.0008650
_diffrn_orient_matrix_UB_21      -0.0502944
_diffrn_orient_matrix_UB_22      0.0499873
_diffrn_orient_matrix_UB_23      0.0114031
_diffrn_orient_matrix_UB_31      0.0400272
_diffrn_orient_matrix_UB_32      -0.0097283
_diffrn_orient_matrix_UB_33      0.0683828
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_av_unetI/netI     0.0359
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            18536
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.504
_diffrn_reflns_theta_min         2.410
_diffrn_source_current           1.0
_diffrn_source_power             50.0
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    6.358
_exptl_absorpt_correction_T_max  0.641
_exptl_absorpt_correction_T_min  0.459
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.036
_exptl_crystal_description       prism
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.070
_refine_diff_density_max         1.393
_refine_diff_density_min         -1.703
_refine_diff_density_rms         0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     222
_refine_ls_number_reflns         4396
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0292
_refine_ls_R_factor_gt           0.0256
_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^)+(0.0183P)^2^+3.7717P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0579
_refine_ls_wR_factor_ref         0.0592
_reflns_number_gt                4074
_reflns_number_total             4396
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0dt04362a2.cif
_cod_data_source_block           SGGBB3
_cod_depositor_comments
'Adding full bibliography for 7706618--7706622.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7706621
_shelx_res_checksum              97947
_shelx_hkl_checksum              5318