μ-Hydrido-μ-dicyclohexylphosphido-bis[dicyclohexylphosphine(tricarbonyl)rhenium]
Flörke, U.; Haupt, H.-J.; Acta Crystallographica Section C 53 (1997) 404–406; doi:10.1107/S0108270196014291

data_2006087
_publ_section_title
\m-Hydrido-\m-dicyclohexylphosphido-bis[dicyclohexylphosphine(tricarbonyl)rhenium]
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              404
_journal_page_last               406
_journal_paper_doi               10.1107/S0108270196014291
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '[Re2 H (C12 H22 P)(C12 H23 P)2 (CO)6]'
_chemical_formula_sum            'C42 H69 O6 P3 Re2'
_chemical_formula_weight         1135.3
_chemical_name_systematic
;
 \m-hydrido-\m-dicyclohexylphosphido-bis(dicyclohexylphosphine-tricarbonyl-
 rhenium)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 100.24(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.491(4)
_cell_length_b                   14.236(3)
_cell_length_c                   18.656(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      7
_cell_volume                     4571.4(18)
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1995)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens R3m'
_diffrn_measurement_method       \w-2\q
_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  0.0352
_diffrn_reflns_av_sigmaI/netI    0.0815
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5451
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         2.37
_diffrn_standards_decay_%        4
_diffrn_standards_interval_count 400
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.438
_exptl_absorpt_correction_T_max  0.442
_exptl_absorpt_correction_T_min  0.389
_exptl_absorpt_correction_type   '\y scans (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.650
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2256
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.630
_refine_diff_density_min         -0.709
_refine_ls_extinction_coef       0.00004(2)
_refine_ls_extinction_method     SHELXTL
_refine_ls_goodness_of_fit_all   0.944
_refine_ls_goodness_of_fit_obs   1.063
_refine_ls_hydrogen_treatment    'H atoms: see below'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         5290
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.944
_refine_ls_restrained_S_obs      1.063
_refine_ls_R_factor_all          0.0784
_refine_ls_R_factor_obs          0.0424
_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^) + (0.0192P)^2^] where P = (Fo^2^ + 2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0635
_refine_ls_wR_factor_obs         0.0575
_reflns_number_observed          3502
_reflns_number_total             5290
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            sk1060.cif
_cod_data_source_block           I
_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^) +
(0.0192P)^2^] 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^) + (0.0192P)^2^] 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        4571.4(16)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2006087