Reactions of the Dirhenium(II) Complexes Re2X4(μ-dppm)2 (X = Cl, Br; dppm = Ph2PCH2PPh2) with Isocyanides. 21.1A Comparison with the Complexes Re2Cl4(μ-dppE)2 and Re2Cl4(μ-dcpm)2 (dppE = Ph2PC(CH2)PPh2; dcpm = Cy2PCH2PCy2) and the Structural Characterization of Complexes of the Types Re2Cl4(μ-LL)2(CNR), Re2Cl4(μ-LL)2(CNR)2, and [Re2Cl3(μ-LL)2(CNR)3]+ (LL = dppm, dppE, dcpm; R =t-Bu, Xyl)
Yan Ding; Shan-Ming Kuang; Michael J. Siwajek; Phillip E. Fanwick; Richard A. Walton; Inorganic Chemistry 39 (2000) 2676–2683; doi:10.1021/ic000064a

data_4321003
_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
;
 Reactions of the Dirhenium(II) Complexes Re2X4(\m-dppm)2 (X = Cl, Br;
 dppm = Ph2PCH2PPh2) with Isocyanides. 21.1A Comparison with the Complexes
 Re2Cl4(\m-dppE)2 and Re2Cl4(\m-dcpm)2 (dppE = Ph2PC(CH2)PPh2; dcpm =
 Cy2PCH2PCy2) and the Structural Characterization of Complexes of the
 Types Re2Cl4(\m-LL)2(CNR), Re2Cl4(\m-LL)2(CNR)2, and
 [Re2Cl3(\m-LL)2(CNR)3]+ (LL = dppm, dppE, dcpm; R =t-Bu, Xyl)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2676
_journal_page_last               2683
_journal_paper_doi               10.1021/ic000064a
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C68 H76 Cl10 N2 P4 Re4'
_chemical_formula_weight         1772.20
_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_type_scat_source
'International Tables for Crystallography (Vol C)'
_audit_creation_date             10-6-99
_audit_creation_method           from_MolEN_and_SHELXL
_audit_update_record             ' ?'
_cell_angle_alpha                90.00
_cell_angle_beta                 92.3135(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.4494(2)
_cell_length_b                   34.0915(5)
_cell_length_c                   15.5458(2)
_cell_measurement_reflns_used    56479
_cell_measurement_temperature    193
_cell_measurement_theta_max      27
_cell_measurement_theta_min      4
_cell_volume                     7651.65(18)
_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      193
_diffrn_radiation_type           MO-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.072
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            56479
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         4.00
_exptl_absorpt_coefficient_mu    3.677
_exptl_absorpt_correction_T_max  0.5760
_exptl_absorpt_correction_T_min  0.2636
_exptl_absorpt_correction_type   refined_empirical_(Otwinowski_&_Minor,_1996
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.54
_exptl_crystal_description       plate
_exptl_crystal_F_000             3512
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.81
_refine_diff_density_min         -1.58
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    H_atoms_riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     782
_refine_ls_number_reflns         14696
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.049
_refine_ls_shift/su_max          0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0302P)^2^+79.2026P] where P=(Fo^2^+2Fc^2^)/'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.145
_reflns_number_gt                11021
_reflns_number_total             14696
_reflns_threshold_expression     >2.0\s(I)
_cod_data_source_file            ic000064a_2.cif
_cod_data_source_block           Compound5
_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 

The value of atom 'C10' tag '_atom_site_aniso_U_22' was changed
from '0.0224)' to '0.022(4)'. The e.s.d. was determined based upon
the e.s.d.s of other values in the same column.

Robertas Stankevi\<c,
2015-03-19
;
_cod_original_cell_volume        7651.6(3)
_cod_original_sg_symbol_H-M      'P 1 21/n 1'
_cod_database_code               4321003