Reactions of the Dirhenium(II) Complexes Re2X4(μ-dppm)2 (X = Cl, Br; dppm = Ph2PCH2PPh2) with Isocyanides. 18.1 The Isolation and Characterization of Isomers of the [Re2Cl2(μ-dppm)2(CO)(CNXyl)3]2+ Cation and Its Monocationic and Neutral Congeners
Yan Ding; Wengan Wu; Phillip E. Fanwick; Richard A. Walton; Inorganic Chemistry 38 (1999) 1918–1928; doi:10.1021/ic981192q

data_4321921
_publ_contact_author
;
     Richard A. Walton
     Department of Chemistry
     Purdue University
     1393 Brown Building
     W. Lafayette
     IN 47907
     USA
;
_publ_contact_author_email       walton@chem.purdue.edu
_publ_contact_author_fax         '(765) 494 0239'
_publ_contact_author_phone       '(765) 494 5464'
_publ_section_title
;
 Reactions of the Dirhenium(II) Complexes Re2X4(\m-dppm)2 (X = Cl, Br;
 dppm = Ph2PCH2PPh2) with Isocyanides. 18.1 The Isolation and
 Characterization of Isomers of the [Re2Cl2(\m-dppm)2(CO)(CNXyl)3]2+
 Cation and Its Monocationic and Neutral Congeners
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1918
_journal_page_last               1928
_journal_paper_doi               10.1021/ic981192q
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C78 H71 Cl2 N3 O P4 Re2'
_chemical_formula_weight         1633.66
_chemical_name_systematic        ' ?'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source
'International Tables for Crystallography (Vol C) '
_cell_angle_alpha                111.2994(19)
_cell_angle_beta                 96.439(2)
_cell_angle_gamma                104.598(2)
_cell_formula_units_Z            4
_cell_length_a                   15.1232(5)
_cell_length_b                   23.6696(8)
_cell_length_c                   24.4036(8)
_cell_measurement_reflns_used    40841
_cell_measurement_temperature    296
_cell_measurement_theta_max      26
_cell_measurement_theta_min      3
_cell_volume                     7672.5(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      296
_diffrn_radiation_type           MO-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.086
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            40841
_diffrn_reflns_theta_max         26.11
_diffrn_reflns_theta_min         3.94
_exptl_absorpt_coefficient_mu    3.389
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.41
_exptl_crystal_description       plate
_exptl_crystal_F_000             3248
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.98
_refine_diff_density_min         -3.13
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.891
_refine_ls_hydrogen_treatment    H_atoms_not_included
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1594
_refine_ls_number_reflns         21730
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.081
_refine_ls_shift/su_max          0.177
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1400P)^2^+157.9102P] where P=(Fo^2^+2Fc^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.213
_reflns_number_gt                14662
_reflns_number_total             21730
_reflns_threshold_expression     >2.0\s(I)
_cod_data_source_file            ic981192q_6.cif
_cod_data_source_block           Compound6pp
_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 1673 2011-04-08 12:14:43Z adriana 
;
_cod_original_cell_volume        7672.4(11)
_cod_original_formula_sum        'C78 H71 Cl2 N3 O1 P4 Re2'
_cod_database_code               4321921