Tricarbonyl Mono- and Dinuclear Rhenium(I) Complexes with Redox-Active Bis(pyrazole)‒Tetrathiafulvalene Ligands: Syntheses, Crystal Structures, and Properties
Xiong, Jing; Liu, Wei; Wang, Yong; Cui, Long; Li, Yi-Zhi; Zuo, Jing-Lin; Organometallics 31 (2012) 3938–; doi:10.1021/om300159r

data_4078266
_publ_section_title
;
 Tricarbonyl Mono- and Dinuclear Rhenium(I) Complexes with Redox-Active
 Bis(pyrazole)--Tetrathiafulvalene Ligands: Syntheses, Crystal Structures,
 and Properties
;
_journal_issue                   10
_journal_name_full               Organometallics
_journal_page_first              3938
_journal_paper_doi               10.1021/om300159r
_journal_volume                  31
_journal_year                    2012
_chemical_formula_moiety         'C42 H40 Cl2 N8 O6 Re2 S16, 2(C4 H8 O)'
_chemical_formula_sum            'C50 H56 Cl2 N8 O8 Re2 S16'
_chemical_formula_weight         1853.29
_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                 113.004(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.382(2)
_cell_length_b                   27.9179(14)
_cell_length_c                   13.2827(16)
_cell_measurement_temperature    291(2)
_cell_volume                     3543.8(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0456
_diffrn_reflns_av_sigmaI/netI    0.0565
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15521
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.13
_exptl_absorpt_coefficient_mu    4.013
_exptl_absorpt_correction_T_max  0.6445
_exptl_absorpt_correction_T_min  0.6035
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.737
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1832
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.774
_refine_diff_density_min         -0.956
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         6932
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0715
_refine_ls_R_factor_gt           0.0477
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0700P)^2^+1.9900P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1140
_refine_ls_wR_factor_ref         0.1250
_reflns_number_gt                5012
_reflns_number_total             6932
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om300159r_si_002.cif
_cod_data_source_block           3
_cod_original_cell_volume        3543.6(9)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4078266