Octacarbonyl(μ-dicyclohexylphosphanido)(μ-trifluoromethylmercury)dirhenium
Flörke, Ulrich; Haupt, Hans-Jürgen; Acta Crystallographica Section C 54 (1998) IUC9800015–; doi:10.1107/S0108270198099727

data_2007265
_publ_section_title
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 Octacarbonyl(\m-dicyclohexylphosphanido)(\m-trifluoromethylmercury)dirhenium
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              IUC9800015
_journal_paper_doi               10.1107/S0108270198099727
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         '[Hg Re2 (C F3 )(C12 H22 P )(C O )8 ]'
_chemical_formula_sum            'C21 H22 F3 Hg O8 P Re2'
_chemical_formula_weight         1063.35
_chemical_name_systematic
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 (\m-dicyclohexylphosphido)(\m-trifluormethyl-mercury)-octacarbonyl-dirhenium
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.330(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.247(2)
_cell_length_b                   11.371(2)
_cell_length_c                   16.727(3)
_cell_measurement_reflns_used    35
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18
_cell_measurement_theta_min      9
_cell_volume                     2709.8(8)
_computing_structure_refinement  'SHELXTL V5 (Siemens, 1995)'
_computing_structure_solution    'SHELXTL V5 (Siemens, 1995)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens R3'
_diffrn_measurement_method       omega-2theta
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0644
_diffrn_reflns_av_sigmaI/netI    0.0684
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6455
_diffrn_reflns_theta_max         27.57
_diffrn_reflns_theta_min         2.29
_diffrn_standards_decay_%        3
_diffrn_standards_interval_count 400
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    14.685
_exptl_absorpt_correction_T_max  0.230
_exptl_absorpt_correction_T_min  0.076
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'SHELXTL (Siemens, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.606
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1936
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.169
_refine_diff_density_min         -1.071
_refine_ls_extinction_coef       0.00019(2)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   0.990
_refine_ls_goodness_of_fit_obs   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         3288
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.991
_refine_ls_restrained_S_obs      1.041
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_obs          .0364
_refine_ls_shift/esd_max         -0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0300P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0861
_refine_ls_wR_factor_obs         .0740
_reflns_number_observed          2259
_reflns_number_total             3289
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            qa0033.cif
_cod_data_source_block           s425
_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^)+(0.0300P)^2^+0.0000P] 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^)+(0.0300P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               2007265
_cod_database_fobs_code          2007265