Mixed-halide Complex <i>trans</i>-Tetrahalobis(triphenylphosphine oxide)rhenium(IV)
Harben, Spencer M.; Smith, Paul D.; Beddoes, Roy L.; Helliwell, Madeleine; Collison, David; Garner, C. David; Acta Crystallographica Section C 54 (1998) 941–943; doi:10.1107/S0108270197018027

data_2007416
_publ_section_title
;
 Mixed-halide Complex <i>trans</i>-Tetrahalobis(triphenylphosphine
 oxide)rhenium(IV)
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              941
_journal_page_last               943
_journal_paper_doi               10.1107/S0108270197018027
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '[Re1 Br2.5 Cl1.5 (C18 H15 O1 P1)2]'
_chemical_formula_sum            'C36 H30 Br2.5 Cl1.5 O2 P2 Re'
_chemical_formula_weight         995.69
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                108.59(2)
_cell_angle_beta                 93.55(2)
_cell_angle_gamma                102.414(15)
_cell_formula_units_Z            1
_cell_length_a                   9.728(2)
_cell_length_b                   10.556(2)
_cell_length_c                   9.499(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.0
_cell_measurement_theta_min      14.7
_cell_volume                     893.9(4)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1988)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1989)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Rigaku AFC-5R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.054
_diffrn_reflns_av_sigmaI/netI    0.0442
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2822
_diffrn_reflns_theta_max         60.07
_diffrn_reflns_theta_min         4.56
_diffrn_standards_decay_%        1.35
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    12.046
_exptl_absorpt_correction_T_max  0.300
_exptl_absorpt_correction_T_min  0.130
_exptl_absorpt_correction_type   '\DF (DIFABS; Walker & Stuart, 1983)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.849
_exptl_crystal_density_meas      ?
_exptl_crystal_description       tabular
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.794
_refine_diff_density_min         -1.414
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.095
_refine_ls_goodness_of_fit_obs   1.084
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         2637
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.114
_refine_ls_restrained_S_obs      1.084
_refine_ls_R_factor_all          0.056
_refine_ls_R_factor_obs          .052
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0756P)^2^+7.75P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.148
_refine_ls_wR_factor_obs         .1411
_reflns_number_observed          2538
_reflns_number_total             2640
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            cf1176.cif
_cod_data_source_block           s365
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0756P)^2^+7.75P] where P = (Fo^2^+2Fc^2^)/3' 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^)+(0.0756P)^2^+7.75P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        894.0(3)
_cod_original_sg_symbol_H-M      'P -1       '
_cod_original_formula_sum        'C36 H30 Br2.50 Cl1.50 O2 P2 Re'
_cod_database_code               2007416