Decacarbonyl(μ-hydrido)(μ-2-hydroxyethoxy)triosmium
Leong, Weng Kee; Lum, Mien Wei; Acta Crystallographica Section C 55 (1999) 881–882; doi:10.1107/S0108270199002620

data_2008650
_publ_section_title
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 Decacarbonyl(\m-hydrido)(\m-2-hydroxyethoxy)triosmium
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_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              881
_journal_page_last               882
_journal_paper_doi               10.1107/S0108270199002620
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Os3 H (C2 H5 O2) (C1 O1)10]'
_chemical_formula_moiety         'C12 H6 O12 Os3'
_chemical_formula_sum            'C12 H6 O12 Os3'
_chemical_formula_weight         912.77
_chemical_name_systematic
;
(\m-hydrido)(\m-2-hydroxyethoxy)decacarbonyltriosmium
;
_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                106.0220(10)
_cell_angle_beta                 90.6730(10)
_cell_angle_gamma                98.4790(10)
_cell_formula_units_Z            4
_cell_length_a                   9.02040(10)
_cell_length_b                   13.9921(2)
_cell_length_c                   15.89800(10)
_cell_measurement_reflns_used    7915
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.43
_cell_measurement_theta_min      1.73
_cell_volume                     1904.63(4)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SHELXTL (Bruker, 1997)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976) in SHELXTL'
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    SHELXTL
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.863
_diffrn_measured_fraction_theta_max 0.863
_diffrn_measurement_device_type  'Siemens SMART/CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.036
_diffrn_reflns_av_sigmaI/netI    0.0667
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14599
_diffrn_reflns_theta_full        29.43
_diffrn_reflns_theta_max         29.43
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    20.021
_exptl_absorpt_correction_T_max  0.047
_exptl_absorpt_correction_T_min  0.012
_exptl_absorpt_correction_type   'empirical via \y scan'
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.183
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1608
_exptl_crystal_size_max          0.227
_exptl_crystal_size_mid          0.163
_exptl_crystal_size_min          0.138
_refine_diff_density_max         3.63
_refine_diff_density_min         -2.73
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     495
_refine_ls_number_reflns         9112
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.075
_refine_ls_R_factor_gt           0.051
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0765P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.141
_reflns_number_gt                6628
_reflns_number_total             9112
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ta1235.cif
_cod_data_source_block           ta1235
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 
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_cod_database_code               2008650