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_4321920
_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            'C81 Cl6 F3 N3 O4 P4 Re2 S'
_chemical_formula_weight         1952.59
_chemical_name_systematic        ' ?'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source
'International Tables for Crystallography (Vol C) '
_cell_angle_alpha                90.00
_cell_angle_beta                 107.26(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.663(4)
_cell_length_b                   23.826(6)
_cell_length_c                   22.492(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    203
_cell_measurement_theta_max      21
_cell_measurement_theta_min      16
_cell_volume                     8016(4)
_computing_cell_refinement       CAD4_(Enraf-Nonius,_1977)
_computing_data_collection       CAD4_(Enraf-Nonius,_1977)
_computing_data_reduction        PROCESS_MolEN_(Fair,_1990)
_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      203
_diffrn_measurement_device_type  Enraf_Nonius_CAD4
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.029
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            11318
_diffrn_reflns_theta_max         22.67
_diffrn_reflns_theta_min         2.47
_diffrn_standards_decay_%        1.70
_diffrn_standards_interval_time  83
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.420
_exptl_absorpt_correction_T_max  0.4253
_exptl_absorpt_correction_T_min  0.2320
_exptl_absorpt_correction_type   refdelf_(Walker_&_Stuart,_1983)
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.62
_exptl_crystal_description       needle
_exptl_crystal_F_000             3876
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.19
_refine_diff_density_min         -1.02
_refine_ls_extinction_coef       0.34E-04
_refine_ls_extinction_method     SHELXL97_(Sheldrick_1997)
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    H_atoms_riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     952
_refine_ls_number_reflns         10675
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.037
_refine_ls_shift/su_max          0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0340P)^2^+47.2413P] where P=(Fo^2^+2Fc^2^)/'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.090
_reflns_number_gt                8998
_reflns_number_total             10675
_reflns_threshold_expression     >2.0\s(I)
_cod_data_source_file            ic981192q_5.cif
_cod_data_source_block           Compound6ap
_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        8016(7)
_cod_original_formula_sum        'C81 Cl6 F3 N3 O4 P4 Re2 S1'
_cod_database_code               4321920