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_4321919
_publ_contact_author
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     Richard A. Walton
     Department of Chemistry
     Purdue University
     1393 Brown Building
     W. Lafayette
     IN 47907
     USA
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_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
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 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
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_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            'C89.75 Cl5.25 F5.25 N3 O6.25 P4 Re2 S1.75'
_chemical_formula_weight         2143.91
_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 Vol C Tables 4.2.6.8 and 6.1.1.4'
_cell_angle_alpha                90.00
_cell_angle_beta                 109.65(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.642(5)
_cell_length_b                   13.960(5)
_cell_length_c                   32.725(15)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      25
_cell_measurement_theta_min      18
_cell_volume                     9741(6)
_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)
_computing_publication_material  CIF_VAX_MolEN_(Fair,_1990)
_computing_structure_refinement  SHELX93_(Sheldrick,_1993)
_computing_structure_solution    Patterson_and_Fourier
_diffrn_ambient_temperature      295
_diffrn_measurement_device       Enraf_Nonius_CAD4
_diffrn_measurement_method       \w
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.043
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            20110
_diffrn_reflns_theta_max         0.00
_diffrn_reflns_theta_min         0.00
_diffrn_standards_interval_time  0
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.827
_exptl_absorpt_correction_T_max  0.4346
_exptl_absorpt_correction_T_min  0.2866
_exptl_absorpt_correction_type   refined_empirical_(Walker_&_Stuart,_1983)
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.46
_exptl_crystal_description       plate
_exptl_crystal_F_000             4264
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.28
_refine_diff_density_max         2.00
_refine_diff_density_min         -1.21
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.143
_refine_ls_goodness_of_fit_obs   1.107
_refine_ls_hydrogen_treatment    'not refined, U=1.3 * Ueq of bonding atom'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1076
_refine_ls_number_reflns         19743
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.072
_refine_ls_R_factor_obs          0.045
_refine_ls_shift/esd_max         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0672P)^2^+53.0883P] where P=(Fo^2^+2Fc^2^)/'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.151
_refine_ls_wR_factor_obs         0.128
_reflns_number_observed          15417
_reflns_number_total             19747
_reflns_observed_criterion       >2.0\s(I)
_cod_data_source_file            ic981192q_4.cif
_cod_data_source_block           Compound6a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0672P)^2^+53.0883P] where P=(Fo^2^+2Fc^2^)/' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0672P)^2^+53.0883P] where P=(Fo^2^+2Fc^2^)/'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        9741(11)
_cod_database_code               4321919