Reactions of the Dirhenium(II) Complexes Re~2~X~4~(μ-dppm)~2~ (X = Cl, Br; dppm = Ph~2~PCH~2~PPh~2~) with Isocyanides. 11.1 A Triply Bonded Dirhenium Complex Containing a Labile Acetonitrile Ligand. Synthesis, Structural Characterization, and Reactivity of [(XylNC)(CH~3~CN)ClRe(μ-dppm)~2~ReCl~2~(CO)]O~3~SCF~3~
Wengan Wu; J. Anand Subramony; Phillip E. Fanwick; Richard A. Walton; Inorganic Chemistry 35 (1996) 6784–6788; doi:10.1021/ic9604831

data_4323968
_publ_contact_author
;
     Richard A. Walton
     Department of Chemistry
     Purdue University
     W. Lafayette
     IN 47907
     USA
;
_publ_contact_author_email       Walton@chem.purdue.edu
_publ_contact_author_fax         '(317) 494 0239'
_publ_contact_author_phone       '(317) 494 5464'
_publ_section_title
;
 Reactions of the Dirhenium(II) Complexes Re~2~X~4~(\m-dppm)~2~ (X = Cl,
 Br; dppm = Ph~2~PCH~2~PPh~2~) with Isocyanides. 11.1 A Triply Bonded
 Dirhenium Complex Containing a Labile Acetonitrile Ligand. Synthesis,
 Structural Characterization, and Reactivity of
 [(XylNC)(CH~3~CN)ClRe(\m-dppm)~2~ReCl~2~(CO)]O~3~SCF~3~
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6784
_journal_page_last               6788
_journal_paper_doi               10.1021/ic9604831
_journal_volume                  35
_journal_year                    1996
_chemical_formula_sum            'C62 Cl3 F3 N2 O4 P4 Re2 S'
_chemical_formula_weight         1584.86
_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_Xray_Crystallography
_audit_creation_date             11-04-96
_audit_creation_method           from_MolEN_master_file_using_cif_in
_cell_angle_alpha                90.00
_cell_angle_beta                 93.98(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.556(3)
_cell_length_b                   14.988(3)
_cell_length_c                   25.699(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      18
_cell_measurement_theta_min      16
_cell_volume                     6746(3)
_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  LSFM_MolEN_(Fair,_1990)
_computing_structure_solution    Direct_methods_(SIR,_Burla_et_al.,_1989)
_diffrn_ambient_temperature      293
_diffrn_measurement_device       Enraf_Nonius_CAD4
_diffrn_measurement_method       Enraf_Nonius_CAD4
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.043
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            9601
_diffrn_reflns_theta_max         22.67
_diffrn_reflns_theta_min         21.27
_diffrn_standards_interval_time  83
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.936
_exptl_absorpt_correction_T_max  0.3337
_exptl_absorpt_correction_T_min  0.2126
_exptl_absorpt_correction_type   refined_empirical_(Walker_&_Stuart,_1983)
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.56
_exptl_crystal_description       plate
_exptl_crystal_F_000             3112
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.94
_refine_diff_density_min         0.00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.341
_refine_ls_hydrogen_treatment    H_atoms_refined_U=1.3_x_U_bonding_atom
_refine_ls_number_parameters     761
_refine_ls_number_reflns         5276
_refine_ls_R_factor_all          0.136
_refine_ls_R_factor_obs          0.041
_refine_ls_shift/esd_max         0.077
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1./(\sFo^2^ + ( 0.020*Fo )^2^ + 1.000 )'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.049
_reflns_number_observed          5276
_reflns_number_total             9363
_reflns_observed_criterion       >3.0\s(I)
_cod_data_source_file            ic9604831.cif
_cod_data_source_block           WWU
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'YES' changed to 'yes' according to the
built-in table from CIF Core dictionary named 'cif_core.dic' version
2.4.1 from 2010-06-29 (168 times).

'_geom_angle_publ_flag' value
'YES' changed to 'yes' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (562
times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1./(\sFo^2^ + ( 0.020*Fo )^2^ +
1.000 )' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1./(\sFo^2^ + ( 0.020*Fo )^2^ + 1.000 )'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        6746(5)
_cod_original_formula_sum        'C62 Cl3 F3 N2 O4 P4 Re2 S1'
_cod_database_code               4323968