[Os~5~(μ-H)~2~(CO)~16~]: a Second Crystal Form
Leong, W. K.; Einstein, F. W. B.; Pomeroy, R. K.; Acta Crystallographica Section C 52 (1996) 1607–1609; doi:10.1107/S0108270196000339

data_2005101
_publ_contact_author
;
Weng Kee Leong
Department of Chemistry
Simon Fraser University
Burnaby, Britisch Columbia
Canada V5A 1S6
;
_publ_section_title
;
 [Os~5~(\m-H)~2~(CO)~16~]: a Second Crystal Form
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1607
_journal_page_last               1609
_journal_paper_doi               10.1107/S0108270196000339
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         '[Os5 (H)2 (CO)16 ]'
_chemical_formula_sum            'C16 H2 O16 Os5'
_chemical_formula_weight         1401.17
_chemical_name_systematic        Di(\m-hydrido)hexadecacarbonylpentaosmium
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2bc 2a'
_symmetry_space_group_name_H-M   'P m n b'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   10.5672(20)
_cell_length_b                   15.9577(12)
_cell_length_c                   14.5196(12)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      22.00
_cell_measurement_theta_min      15.00
_cell_volume                     2448.4(5)
_computing_cell_refinement       'CAD4 Software'
_computing_data_collection       'CAD4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction
'DATRD2 NRCVAX (Gabe, Le Page, Charland, Lee & White, 1989)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976) NRCVAX'
_computing_publication_material  'TABLES NRCVAX'
_computing_structure_refinement
'CRYSTALS (Watkin, Carruthers & Betteridge, 1984)'
_computing_structure_solution    'SOLVER NRCVAX'
_diffrn_ambient_temperature      294
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       '\w/\q scan b/P/b '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'xray tube'
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.078
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2975
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.80
_diffrn_standards_decay_%        4
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    25.96
_exptl_absorpt_correction_T_max  0.0884
_exptl_absorpt_correction_T_min  0.0472
_exptl_absorpt_correction_type
'\y scan and spherical (North, Phillips & Matthews, 1968)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    3.801
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'irregular block, grown from hot toluene'
_exptl_crystal_F_000             2422.94
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         4.7
_refine_diff_density_min         -3.5
_refine_ls_extinction_coef       0.04(2)
_refine_ls_extinction_method     'Larson (1970)'
_refine_ls_goodness_of_fit_obs   1.2
_refine_ls_hydrogen_treatment
'H atoms positioned geometrically after each cycle'
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     143
_refine_ls_number_reflns         1782
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.051
_refine_ls_R_factor_obs          0.051
_refine_ls_shift/esd_max         0.0008
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme
;w = w1{1-[\DF/(6*\DF~est~)]^2^}^2^, where \DF~est~ is \DF estimated from
a Chebychev fit in CRYTSALS (Watkin, Carruthers & Betteridge, 1984)
;
_refine_ls_wR_factor_all         0.058
_refine_ls_wR_factor_obs         0.058
_reflns_number_observed          1782
_reflns_number_total             2279
_reflns_observed_criterion       'Inet > 2.5\s(Inet)'
_cod_data_source_file            br1134.cif
_cod_data_source_block           global
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 'Orthorhombic' changed to
'orthorhombic' 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 
;
_cod_database_code               2005101