Structure of <i>trans</i>-dichlorobis[1,2-bis(diphenylphosphino)ethane]osmium(II) dichloromethane solvate
Levason, W.; Champness, N. R.; Webster, M.; Acta Crystallographica Section C 49 (1993) 1884–1885; doi:10.1107/S0108270193004639

data_2001195
_publ_section_title
;
 Structure of
 <i>trans</i>-dichlorobis[1,2-bis(diphenylphosphino)ethane]osmium(II)
 dichloromethane solvate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1884
_journal_page_last               1885
_journal_paper_doi               10.1107/S0108270193004639
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         '[Os Cl2 (C26 H24 P2)2], C1 H2 Cl2'
_chemical_formula_structural     '(Os (C26 H24 P2)2 Cl2) (C H2 Cl2)'
_chemical_formula_sum            'C53 H50 Cl4 Os P4'
_chemical_formula_weight         1142.9
_chemical_name_systematic
;
trans-Dichlorobis(1,2-bis(diphenylphosphino)ethane)osmium(II)
Dichloromethane Solvate
;
_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                68.22(2)
_cell_angle_beta                 70.69(2)
_cell_angle_gamma                88.31(2)
_cell_formula_units_Z            1
_cell_length_a                   10.065(2)
_cell_length_b                   10.437(2)
_cell_length_c                   12.974(4)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293(3)
_cell_measurement_theta_max      17.3
_cell_measurement_theta_min      13.0
_cell_volume                     1187.6(6)
_computing_cell_refinement
' Enraf-Nonius Structure Determination Package'
_computing_data_collection
' Enraf-Nonius Structure Determination Package (Frenz, 1985)'
_computing_data_reduction
' Enraf-Nonius Structure Determination Package'
_computing_molecular_graphics    'ORTEPII  (Johnson, 1976)'
_computing_structure_refinement  'SHELX76  (Sheldrick, 1976)'
_computing_structure_solution    'SHELX76  (Sheldrick, 1976)'
_diffrn_ambient_temperature      293(3)
_diffrn_measurement_device       'Enraf-Nonius CAD-4 diffractometer'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'xray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.011
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4947
_diffrn_reflns_theta_max         26.0
_diffrn_reflns_theta_min         1.0
_diffrn_standards_decay_%        3.5
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    3.08
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.91
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_density_meas      1.57(2)
_exptl_crystal_density_method    'flotation (CCl~4~ - C~6~H~14~)'
_exptl_crystal_description       'air-stable blocks'
_exptl_crystal_F_000             572
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.32
_refine_diff_density_min         -1.02
_refine_ls_goodness_of_fit_obs   1.27
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    6
_refine_ls_number_parameters     278
_refine_ls_number_reflns         4639
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0231
_refine_ls_shift/esd_max         0.2
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.0004F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0313
_reflns_number_observed          4644
_reflns_number_total             4666
_reflns_observed_criterion       F>3\s(F)
_cod_data_source_file            ha1057.cif
_cod_data_source_block           NUM_1
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-08-07

 Changing the _atom_site_occupancy data item value from '.' to '1'
 for all fully occupied atom sites.

 Antanas Vaitkus,
 2017-02-10

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F)+0.0004F^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)+0.0004F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C53 H50 Cl4 Os1 P4'
_cod_database_code               2001195