Isomerism in rhodium(I) N,S-donor heteroscorpionates: ring substituent and ancillary ligand effects.
Blagg, Robin J.; Connelly, Neil G.; Haddow, Mairi F.; Hamilton, Alex; Lusi, Matteo; Orpen, A. Guy; Ridgway, Benjamin M.; Dalton transactions (Cambridge, England : 2003) 39 (2010) 11616–11627; doi:10.1039/c0dt00774a

data_7026847
_publ_section_title
;
 Isomerism in rhodium(I) N,S-donor heteroscorpionates: ring substituent
 and ancillary ligand effects.
;
_journal_issue                   48
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11616
_journal_page_last               11627
_journal_paper_doi               10.1039/c0dt00774a
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         'C38 H39 B N8 O P Rh S2, 2(C H2 Cl2)'
_chemical_formula_sum            'C40 H43 B Cl4 N8 O P Rh S2'
_chemical_formula_weight         1002.43
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.065(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.9460(5)
_cell_length_b                   16.7773(3)
_cell_length_c                   17.6339(3)
_cell_measurement_reflns_used    22385
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.9999
_cell_measurement_theta_min      2.0953
_cell_volume                     4404.50(18)
_computing_cell_refinement       'CrysAlis RED, Oxf Diff Ltd. V 1.171.32.5'
_computing_data_collection       'CrysAlis CCD, Oxf Diff Ltd. V 1.171.32.5'
_computing_data_reduction        'CrysAlis RED, Oxf Diff Ltd. V 1.171.32.5'
_computing_molecular_graphics    'Bruker ShelXTL'
_computing_publication_material  'Bruker ShelXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measurement_device_type  'Oxford Diffraction Gemini'
_diffrn_measurement_method       w/scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0548
_diffrn_reflns_av_sigmaI/netI    0.1467
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            52164
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         30.09
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    0.805
_exptl_absorpt_correction_T_max  0.961
_exptl_absorpt_correction_T_min  0.783
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Crysalis RED'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             2048
_exptl_crystal_size_max          0.72
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.687
_refine_diff_density_min         -0.965
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.948
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     586
_refine_ls_number_reflns         12074
_refine_ls_number_restraints     216
_refine_ls_restrained_S_all      0.941
_refine_ls_R_factor_all          0.0941
_refine_ls_R_factor_gt           0.0392
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0424P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0848
_refine_ls_wR_factor_ref         0.0936
_reflns_number_gt                6382
_reflns_number_total             12074
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt00774a.txt
_cod_data_source_block           21
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7026847