Expanding the family of bis-cyclometalated chiral-at-metal rhodium(iii) catalysts with a benzothiazole derivative.
Ma, Jiajia; Shen, Xiaodong; Harms, Klaus; Meggers, Eric; Dalton transactions (Cambridge, England : 2003) 45 (2016) 8320–8323; doi:10.1039/c6dt01063f

data_7039105
_publ_section_title
;
 Expanding the family of bis-cyclometalated chiral-at-metal rhodium(iii)
 catalysts with a benzothiazole derivative.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8320
_journal_page_last               8323
_journal_paper_doi               10.1039/c6dt01063f
_journal_volume                  45
_journal_year                    2016
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C38 H38 N4 Rh S2, F6 P, 2(C H2 Cl2)'
_chemical_formula_sum            'C40 H42 Cl4 F6 N4 P Rh S2'
_chemical_formula_weight         1032.57
_chemical_name_common            MDRhS
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-02-25 deposited with the CCDC.
2016-04-21 downloaded from the CCDC.
;
_cell_angle_alpha                102.772(2)
_cell_angle_beta                 104.015(2)
_cell_angle_gamma                90.825(2)
_cell_formula_units_Z            2
_cell_length_a                   12.3943(5)
_cell_length_b                   13.2600(6)
_cell_length_c                   14.1991(6)
_cell_measurement_reflns_used    9181
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.2616
_cell_measurement_theta_min      2.2341
_cell_volume                     2202.41(17)
_computing_cell_refinement       'BRUKER SAINT'
_computing_data_collection       'BRUKER APEX2 2014.9-0'
_computing_data_reduction        'SAINT V8.35A (Bruker AXS Inc., 2015)'
_computing_molecular_graphics    'DIAMOND (Crystal Impact)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'XT V2014/1 (Bruker AXS Inc., 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 7.9
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 QUEST area detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0483
_diffrn_reflns_av_unetI/netI     0.0330
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            87967
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.314
_diffrn_reflns_theta_min         2.234
_diffrn_source                   'microfocus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.822
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.77
_exptl_absorpt_correction_type   'Numerical Mu From Formula'
_exptl_absorpt_process_details   ' '
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.017
_refine_diff_density_min         -0.659
_refine_diff_density_rms         0.090
_refine_ls_abs_structure_details
; 
 Flack x determined using 7001 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.010(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1133
_refine_ls_number_reflns         15931
_refine_ls_number_restraints     417
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0371
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0510P)^2^+2.6933P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0900
_refine_ls_wR_factor_ref         0.0915
_reflns_Friedel_coverage         0.990
_reflns_Friedel_fraction_full    0.992
_reflns_Friedel_fraction_max     0.988
_reflns_number_gt                15144
_reflns_number_total             15931
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt01063f2.cif
_cod_data_source_block           MDRhS_0m
_cod_depositor_comments
'Adding full bibliography for 7039105--7039106.cif.'
_cod_original_cell_volume        2202.41(16)
_cod_database_code               7039105
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.719
_shelx_estimated_absorpt_t_max   0.976
_shelx_res_checksum              16783