Synthesis and Characterization of Osmium Polyhydrides. X-ray Crystal Structures of (C5Me5)OsH5and (C5Me5)2Os2H4
Gross, Christopher L.; Girolami, Gregory S.; Organometallics 26 (2007) 160–; doi:10.1021/om060920b

data_4072663
_publ_section_title
;
 Synthesis and Characterization of Osmium Polyhydrides. X-ray Crystal
 Structures of (C5Me5)OsH5and (C5Me5)2Os2H4
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_journal_issue                   1
_journal_name_full               Organometallics
_journal_page_first              160
_journal_paper_doi               10.1021/om060920b
_journal_volume                  26
_journal_year                    2007
_chemical_formula_moiety         'C10 H20 Os'
_chemical_formula_sum            'C10 H20 Os'
_chemical_formula_weight         330.46
_space_group_IT_number           57
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2c 2b'
_symmetry_space_group_name_H-M   'P b c m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.1509(3)
_cell_length_b                   13.5685(6)
_cell_length_c                   13.3136(6)
_cell_measurement_reflns_used    2840
_cell_measurement_temperature    198(2)
_cell_volume                     1111.13(9)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      198(2)
_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  0.0571
_diffrn_reflns_av_sigmaI/netI    0.0328
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            6888
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         3.00
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    11.422
_exptl_absorpt_correction_T_max  0.630
_exptl_absorpt_correction_T_min  0.077
_exptl_absorpt_correction_type   integration
_exptl_crystal_density_diffrn    1.975
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.106
_refine_diff_density_min         -1.250
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.148
_refine_ls_goodness_of_fit_ref   1.153
_refine_ls_matrix_type           full
_refine_ls_number_parameters     68
_refine_ls_number_reflns         1416
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.146
_refine_ls_restrained_S_obs      1.150
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0270
_refine_ls_shift/su_max          -0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/[\s^2^(Fo^2^)+(0.0254P)^2^+2.0877P]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0660
_refine_ls_wR_factor_ref         0.0622
_reflns_number_observed          1255
_reflns_number_total             1416
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om060920bsi20061006_061532.cif
_cod_data_source_block           osabs10
_cod_depositor_comments
;
 Removing duplicate rows from the ATOM_TYPE loop.

 Antanas Vaitkus,
 2018-08-10

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.

'_exptl_absorpt_correction_type' value 'Integration'
changed to 'integration' 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:

'_refine_ls_weighting_scheme' value
'w=1/[\s^2^(Fo^2^)+(0.0254P)^2^+2.0877P]' 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^(Fo^2^)+(0.0254P)^2^+2.0877P]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      Pbcm
_cod_database_code               4072663