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_4320406
_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            'C64.87 H54.74 Cl3.87 N4 O P4 Re2'
_chemical_formula_weight         1539.96
_chemical_name_systematic        ' ?'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_type_scat_source
'International Tables for Crystallography (Vol C)'
_cell_angle_alpha                90.00
_cell_angle_beta                 106.8915(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   40.3280(8)
_cell_length_b                   13.5887(3)
_cell_length_c                   27.7616(4)
_cell_measurement_reflns_used    53684
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     14557.1(5)
_computing_cell_refinement       DENZO/SCALEPACK_(Otwinowski,_1996)
_computing_data_collection       Collect_(Nonius,_1998)
_computing_data_reduction        DENZO/SCALEPACK_(Otwinowski,_1996)
_computing_molecular_graphics
;
     ORTEP (Johnson, 1976)
     Xtal_GX (Hall, 1995)
     PLUTON (Spek, 1991)
;
_computing_publication_material  CIF_VAX_MolEN_(Fair,_1990)
_computing_structure_refinement  SHELX97_(Sheldrick,_1997)
_computing_structure_solution    PATTY_(DIRDIF92,_Beurskins,_1992)
_diffrn_ambient_temperature      150
_diffrn_radiation_type           MO-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.069
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            53684
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         5.00
_exptl_absorpt_coefficient_mu    3.636
_exptl_absorpt_correction_T_max  0.4833
_exptl_absorpt_correction_T_min  0.2528
_exptl_absorpt_correction_type   refined_empirical_(Otwinowski_&_Minor,_1996
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.41
_exptl_crystal_description       chunk
_exptl_crystal_F_000             6152
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.30
_refine_diff_density_min         -2.88
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_hydrogen_treatment    H_atoms_riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     734
_refine_ls_number_reflns         15993
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.043
_refine_ls_shift/su_max          0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0638P)^2^+39.7553P] where P=(Fo^2^+2Fc^2^)/'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.105
_reflns_number_gt                14207
_reflns_number_total             16591
_reflns_threshold_expression     >2.0\s(I)
_cod_data_source_file            ic010442r_4.cif
_cod_data_source_block           KSM42
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc ' changed to 'calc'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        14557.1(9)
_cod_original_formula_sum        'C64.87 H54.74 Cl3.87 N4 O1 P4 Re2'
_cod_database_code               4320406