Mixed-Metal Assemblies Containing Multiply Bonded Dirhenium Species Linked through Thiocyanate- and Cyanide-Containing Bridging Units
Shan-Ming Kuang; Phillip E. Fanwick; Richard A. Walton; Inorganic Chemistry 40 (2001) 5682–5690; doi:10.1021/ic010442r

data_4320409
_publ_contact_author_address
;    Department of Chemistry
      Purdue University
      W. Lafayette
      IN 47907
      USA
;
_publ_contact_author_email       fanwick@.xray.chem.purdue.edu
_publ_contact_author_fax         1(765)4940239
_publ_contact_author_name        'Phillip E. Fanwick'
_publ_contact_author_phone       1(765)4944572
_publ_section_title
;
 Mixed-Metal Assemblies Containing Multiply Bonded Dirhenium Species
 Linked through Thiocyanate- and Cyanide-Containing Bridging Units
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5682
_journal_page_last               5690
_journal_paper_doi               10.1021/ic010442r
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C67 H53 Cl2 N7 P2 Re2'
_chemical_formula_weight         1461.40
_chemical_name_common            C69H55Cl8N7P4Re2
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 100.5410(19)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.3659(3)
_cell_length_b                   28.2054(10)
_cell_length_c                   17.5348(6)
_cell_measurement_temperature    293(2)
_cell_volume                     6985.1(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.893
_diffrn_measured_fraction_theta_max 0.893
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1134
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            14353
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         4.01
_exptl_absorpt_coefficient_mu    3.626
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2872
_refine_diff_density_max         2.174
_refine_diff_density_min         -1.495
_refine_diff_density_rms         0.188
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     822
_refine_ls_number_reflns         14353
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.1075
_refine_ls_R_factor_gt           0.0585
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0657P)^2^+4.6884P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1300
_refine_ls_wR_factor_ref         0.1496
_reflns_number_gt                9370
_reflns_number_total             14353
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic010442r_7.cif
_cod_data_source_block           ksm30
_cod_database_code               4320409