Two Chloro-Bridged Osmium Clusters
Leong, W. K.; Einstein, F. W. B.; Pomeroy, R. K.; Acta Crystallographica Section C 53 (1997) 24–27; doi:10.1107/S0108270196012073

data_2005856
_publ_section_title
;
 Two Chloro-Bridged Osmium Clusters
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              24
_journal_page_last               27
_journal_paper_doi               10.1107/S0108270196012073
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '[Os4 (C O)12 (Cl) (H)3]'
_chemical_formula_moiety         'C12 H3 Cl O12 Os4'
_chemical_formula_sum            'C12 H3 Cl O12 Os4'
_chemical_formula_weight         1135.40
_chemical_name_systematic
;
(mu-chloro)tri(mu-hydrido)dodecacarbonyltetraosmium
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 97.574(9)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   9.5247(8)
_cell_length_b                   16.7749(18)
_cell_length_c                   12.9718(19)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      20.00
_cell_measurement_theta_min      15.50
_cell_volume                     2054.5(4)
_computing_cell_refinement       'CAD4 Software'
_computing_data_collection       'CAD4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction
'NRCVAX DATRD2 (Gabe, Le Page, Charland, Lee & White, 1989)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'NRCVAX TABLES'
_computing_structure_refinement
'CRYSTALS (Watkin, Carruthers & Betteridge, 1984)'
_computing_structure_solution    'NRCVAX SOLVER'
_diffrn_ambient_temperature      294
_diffrn_measurement_device       'Nonius CAD-4    '
_diffrn_measurement_method       '\w/2\q scan b/P/b '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'xray tube'
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     0.70930
_diffrn_reflns_av_R_equivalents  0.026
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2940
_diffrn_reflns_theta_max         22.88
_diffrn_reflns_theta_min         0.00
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    24.88
_exptl_absorpt_correction_T_max  0.0487
_exptl_absorpt_correction_T_min  0.0139
_exptl_absorpt_correction_type
;
\y scan and spherical (North, Phillips & Matthews, 1968)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.671
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'hexagonal prism'
_exptl_crystal_F_000             1967.16
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.24
_refine_diff_density_max         2.4(3)
_refine_diff_density_min         -1.6(3)
_refine_ls_extinction_coef       0.058(10)
_refine_ls_extinction_method     'Larson (1970)'
_refine_ls_goodness_of_fit_obs   3.2
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     203
_refine_ls_number_reflns         2453
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.038
_refine_ls_R_factor_obs          0.038
_refine_ls_shift/esd_max         0.00
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F~o~) + 0.00005|F~o~|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.041
_refine_ls_wR_factor_obs         0.041
_reflns_number_observed          2453
_reflns_number_total             2842
_reflns_observed_criterion       'Inet > 2.5\s(Inet)'
_cod_data_source_file            fg1152.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_refine_ls_matrix_type' value 'FULL' changed to 'full'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

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 'w = 1/[\s^2^(F~o~) +
0.00005|F~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~) + 0.00005|F~o~|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C12 H3 Cl O12 Os4 '
_cod_database_code               2005856