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_4320407
_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            'C66 H57 Cl5 N4 O P4 Re2'
_chemical_formula_weight         1595.78
_chemical_name_systematic        ' ?'
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_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_type_scat_source
'International Tables for Crystallography (Vol C)'
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_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
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_cell_length_a                   12.88650(10)
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_cell_length_c                   24.9646(4)
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_cell_measurement_temperature    173
_cell_measurement_theta_max      27
_cell_measurement_theta_min      4
_cell_volume                     6245.74(17)
_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      173
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_diffrn_reflns_limit_l_min       -32
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_diffrn_reflns_theta_min         4.00
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_exptl_absorpt_correction_T_max  0.4722
_exptl_absorpt_correction_T_min  0.2848
_exptl_absorpt_correction_type   refined_empirical_(Otwinowski_&_Minor,_1996
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.70
_exptl_crystal_description       needle
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_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0473P)^2^+1.7077P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.084
_reflns_number_gt                12679
_reflns_number_total             13660
_reflns_threshold_expression     >2.0\s(I)
_cod_data_source_file            ic010442r_5.cif
_cod_data_source_block           KSM28
_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        6245.7(3)
_cod_database_code               4320407