Tetracarbonyl-1κ^2^<i>C</i>,2κ^2^<i>C</i>-μ-diphenylphosphido-<i>P</i>:<i>P</i>-μ-iodo-bis(triphenylphosphine)-1κ<i>P</i>,2κ<i>P</i>-diosmium(<i>Os</i>—<i>Os</i>) Benzene Solvate
Herlinger, A. W.; Rheingold, A. L.; Acta Crystallographica Section C 53 (1997) 285–287; doi:10.1107/S0108270196013911

data_2005969
_publ_section_title
;Tetracarbonyl-1\k^2^<i>C</i>,2\k^2^<i>C</i>-\m-diphenylphosphido-<i>P</i>:<i>P</i>-\m-iodo-bis(triphenylphosphine)-1\k<i>P</i>,2\k<i>P</i>-diosmium(<i>Os</i>---<i>Os</i>)
 Benzene Solvate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              285
_journal_page_last               287
_journal_paper_doi               10.1107/S0108270196013911
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac
'[Os2 I(C12 H10 P)(C18 H15 P)2 (C O)4], C6 H6'
_chemical_formula_sum            'C58 H46 I O4 Os2 P3'
_chemical_formula_weight         1407.16
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           'SHELXTL (Sheldrick, 1985)'
_cell_angle_alpha                79.13(2)
_cell_angle_beta                 81.39(2)
_cell_angle_gamma                69.45(2)
_cell_formula_units_Z            2
_cell_length_a                   10.788(2)
_cell_length_b                   13.754(4)
_cell_length_c                   19.164(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      10
_cell_volume                     2604.0(12)
_diffrn_measurement_device
'Nicolet R3m diffractometer with graphite monochromator'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.022
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9167
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        <1.0
_diffrn_standards_interval_count 197
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.61
_exptl_absorpt_correction_T_max  0.246
_exptl_absorpt_correction_T_min  0.153
_exptl_absorpt_correction_type   'semi-empirical (SHELXTL; Sheldrick, 1985)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.79
_exptl_crystal_density_method    none
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.84
_refine_diff_density_min         -0.59
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.0
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     673
_refine_ls_number_reflns         6810
_refine_ls_R_factor_obs          0.029
_refine_ls_shift/esd_max         0.12
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F~o~)+0.001F~o~^2^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.032
_reflns_number_observed          6810
_reflns_number_total             7071
_reflns_observed_criterion       F~o~>=5\s(F~o~)
_cod_data_source_file            bk1268.cif
_cod_data_source_block           bk1268a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' 1/\s^2^(F~o~)+0.001F~o~^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~o~)+0.001F~o~^2^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2604.0(10)
_cod_database_code               2005969