An Intramolecular Disproportionation Reaction Leading to the Formation of the Quadruply Bonded Complex Cl4ReReCl2(dppf) (dppf = 1,1'-Bis(diphenylphosphino)ferrocene). An Example of the Missing 1,3-Re2Cl6(PR3)2 Isomer
N. Dastagiri Reddy; Phillip E. Fanwick; Richard A. Walton; Inorganic Chemistry 40 (2001) 1732–1733; doi:10.1021/ic0011819

data_4319512
_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
;
 An Intramolecular Disproportionation Reaction Leading to the Formation of
 the Quadruply Bonded Complex Cl4ReReCl2(dppf) (dppf =
 1,1'-Bis(diphenylphosphino)ferrocene). An Example of the Missing
 1,3-Re2Cl6(PR3)2 Isomer
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1732
_journal_page_last               1733
_journal_paper_doi               10.1021/ic0011819
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C58 H44 Cl14 Fe P2 Re2'
_chemical_formula_weight         1727.53
_chemical_name_systematic        ' ?'
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_type_scat_source
'International Tables for Crystallography (Vol C)'
_cell_angle_alpha                90.00
_cell_angle_beta                 129.7159(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   22.4553(9)
_cell_length_b                   11.1536(3)
_cell_length_c                   15.8909(6)
_cell_measurement_reflns_used    12686
_cell_measurement_temperature    223
_cell_measurement_theta_max      27
_cell_measurement_theta_min      4
_cell_volume                     3061.5(2)
_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    Direct_methods_(SIR97,_Altomare_et_al.,_1997)
_diffrn_ambient_temperature      223
_diffrn_radiation_type           MO-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.048
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12686
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_diffrn_reflns_theta_min         4.00
_exptl_absorpt_coefficient_mu    4.939
_exptl_absorpt_correction_T_max  0.2008
_exptl_absorpt_correction_T_min  0.1594
_exptl_absorpt_correction_type   refined_empirical_(Otwinowski_&_Minor,_1996
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.87
_exptl_crystal_description       chunk
_exptl_crystal_F_000             1672
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.38
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_refine_diff_density_max         3.23
_refine_diff_density_min         -2.48
_refine_ls_abs_structure_details
'Flack H. D. (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.005(13)
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_refine_ls_extinction_method     SHELXL97_(Sheldrick_1997)
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    H_atoms_riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     350
_refine_ls_number_reflns         6628
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.053
_refine_ls_shift/su_max          0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0881P)^2^+13.0162P] where P=(Fo^2^+2Fc^2^)/'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.134
_reflns_number_gt                6209
_reflns_number_total             6631
_reflns_threshold_expression     >2.0\s(I)
_cod_data_source_file            ic0011819_1.cif
_cod_data_source_block           NDR41
_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        3061.5(4)
_cod_database_code               4319512
_reflns_friedl_coverage          0.8572