The first dinuclear cobalt–rhenium cluster compound: hexacarbonylbis(μ-dicyclohexylphosphanido)cobaltrhenium
Flörke, U.; Haupt, H.-J.; Acta Crystallographica Section C 49 (1993) 1906–1908; doi:10.1107/S0108270193005013

data_2001204
_publ_section_title
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 The first dinuclear cobalt--rhenium cluster compound:
 hexacarbonylbis(\m-dicyclohexylphosphanido)cobaltrhenium
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_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1906
_journal_page_last               1908
_journal_paper_doi               10.1107/S0108270193005013
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C30 H44 Co O6 P2 Re, 0.5(C H3 O H)'
_chemical_formula_sum            'C30.5 H46 Co O6.5 P2 Re'
_chemical_formula_weight         823.7
_chemical_name_systematic
;
Hexacarbonylbis(\m-dicyclohexylphosphanido)cobaltrhenium (Co-Re)
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           'SHELXTL-Plus (Sheldrick, 1990)'
_cell_angle_alpha                94.37(2)
_cell_angle_beta                 89.75(2)
_cell_angle_gamma                111.87(2)
_cell_formula_units_Z            2
_cell_length_a                   10.452(3)
_cell_length_b                   11.664(4)
_cell_length_c                   15.641(4)
_cell_measurement_reflns_used    40
_cell_measurement_temperature    293
_cell_measurement_theta_max      16
_cell_measurement_theta_min      7
_cell_volume                     1763.9(9)
_diffrn_measurement_device       'Siemens R3m/V diffractometer'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.022
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            15189
_diffrn_reflns_theta_max         27.5
_diffrn_standards_interval_count 400
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    4.07
_exptl_absorpt_correction_T_max  0.894
_exptl_absorpt_correction_T_min  0.690
_exptl_absorpt_correction_type   'empirical via \y-scans '
_exptl_crystal_colour            red
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.95
_refine_diff_density_min         -0.80
_refine_ls_extinction_coef       'not applied'
_refine_ls_extinction_method     'not applied'
_refine_ls_goodness_of_fit_obs   1.583
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         6813
_refine_ls_R_factor_obs          0.038
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0001F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.034
_reflns_number_observed          6813
_reflns_number_total             8161
_reflns_observed_criterion       F>4\s(F)
_cod_data_source_file            se1031.cif
_cod_data_source_block           I
_cod_depositor_comments
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 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-07-11

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w = 1/[\s^2^(F) +
0.0001F^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^(F) + 0.0001F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1763.8(8)
_cod_original_formula_sum        'C30.5 H46 Co1 O6.5 P2 Re1'
_cod_database_code               2001204