The Rhenium Tris(dithiolene) Electron Transfer Series: Calibrating Covalency
Stephen Sproules; Thomas Weyhermüller; Richard Goddard; Karl Wieghardt; Inorganic Chemistry 50 (2011) 12623–12631; doi:10.1021/ic2016534

data_4327120
_publ_section_title
;
 The Rhenium Tris(dithiolene) Electron Transfer Series: Calibrating
 Covalency
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              12623
_journal_page_last               12631
_journal_paper_doi               10.1021/ic2016534
_journal_volume                  50
_journal_year                    2011
_chemical_compound_source        dichloromethane/pentane
_chemical_formula_moiety         '2(C24 H20 P), C12 N6 Re S6'
_chemical_formula_sum            'C60 H40 N6 P2 Re S6'
_chemical_formula_weight         1285.48
_chemical_name_systematic
; 
 ?
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      60
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_code                WGT-SS-086-01
_audit_creation_date             2008-07-02
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.032(8)
_cell_length_b                   15.316(6)
_cell_length_c                   18.062(7)
_cell_measurement_reflns_used    9718
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      37.53
_cell_measurement_theta_min      2.77
_cell_volume                     5542(4)
_computing_cell_refinement       'SAINT software (Bruker AXS, 2004)'
_computing_data_collection       'APEX2 (Bruker AXS, 2004)'
_computing_data_reduction        'SAINT software (Bruker AXS, 2004)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 18.18
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker-AXS Smart APEX-II'
_diffrn_measurement_method       'CCD \f- and \w-scans'
_diffrn_radiation_monochromator  Si(111)
_diffrn_radiation_source         'ANKA synchrotron source, Karlsruhe'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.8
_diffrn_reflns_av_R_equivalents  0.0628
_diffrn_reflns_av_sigmaI/netI    0.0368
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            197019
_diffrn_reflns_theta_full        33.13
_diffrn_reflns_theta_max         33.13
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    2.522
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.7034
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (G. M. Sheldrick, 2008)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_density_method    none
_exptl_crystal_description       plate
_exptl_crystal_F_000             2572
_exptl_crystal_size_max          0.102
_exptl_crystal_size_mid          0.088
_exptl_crystal_size_min          0.005
_refine_diff_density_max         0.652
_refine_diff_density_min         -1.071
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.224
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     339
_refine_ls_number_reflns         7220
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.224
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0363
_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^)+(0.0000P)^2^+10.6536P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0778
_refine_ls_wR_factor_ref         0.0841
_reflns_number_gt                6030
_reflns_number_total             7224
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic2016534_si_002_3.cif
_cod_data_source_block           6281
_cod_original_sg_symbol_Hall     '-p 2n 2ab'
_cod_database_code               4327120