Redetermination of the trigonal prismatic complex tris(<i>cis</i>-1,2-diphenylethylene-1,2-dithiolato)rhenium
Eisenberg, Richard; Brennessel, William W.; Acta Crystallographica Section C 62 (2006) m464–m466; doi:10.1107/S0108270106033336

data_2015622
_publ_section_title
;
 Redetermination of the trigonal prismatic complex
 tris(<i>cis</i>-1,2-diphenylethylene-1,2-dithiolato)rhenium
;
_journal_coeditor_code           SQ3033
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m464
_journal_page_last               m466
_journal_paper_doi               10.1107/S0108270106033336
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Re (C14 H10 S2)3]'
_chemical_formula_moiety         'C42 H30 Re S6'
_chemical_formula_sum            'C42 H30 Re S6'
_chemical_formula_weight         913.22
_chemical_name_common
tris(<i>cis</i>-1,2-diphenylethylene-1,2-dithiolato)rhenium
_chemical_name_systematic
;
tris(<i>cis</i>-1,2-diphenylethylene-1,2-dithiolato)rhenium
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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-97
_cell_angle_alpha                80.1900(10)
_cell_angle_beta                 76.7700(10)
_cell_angle_gamma                68.7580(10)
_cell_formula_units_Z            2
_cell_length_a                   9.7949(9)
_cell_length_b                   10.8765(10)
_cell_length_c                   19.4517(17)
_cell_measurement_reflns_used    3785
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      29.83
_cell_measurement_theta_min      2.45
_cell_volume                     1871.5(3)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 2000)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD Platform'
_diffrn_measurement_method       'area detector, \w scans per \f'
_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  0.0387
_diffrn_reflns_av_sigmaI/netI    0.0487
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            27614
_diffrn_reflns_theta_full        29.57
_diffrn_reflns_theta_max         29.57
_diffrn_reflns_theta_min         1.08
_exptl_absorpt_coefficient_mu    3.611
_exptl_absorpt_correction_T_max  0.8055
_exptl_absorpt_correction_T_min  0.3762
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Blessing, 1995)'
_exptl_crystal_colour            red--black
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             906
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.06
_refine_diff_density_max         3.467
_refine_diff_density_min         -3.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         10391
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0361
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0513P)^2^+1.2114P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0853
_refine_ls_wR_factor_ref         0.0893
_reflns_number_gt                8772
_reflns_number_total             10391
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sq3033.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2015622
_cod_database_fobs_code          2015622