Asymmetric diosmium sawhorse complexes
Wilson, Kylie M.; Swartout, John W.; Touchton, Henry A.; Lambert, Erica N.; Johnstone, James E.; Archambeau, Ashley K.; Marolf, David M.; Mikeska, Emily R.; Lynch, Vincent M.; Nesterov, Vladimir N.; Reinheimer, Eric W.; Powell, Gregory L.; Powell, Cynthia B.; Acta Crystallographica Section C 75 (2019) 529–537; doi:10.1107/S2053229619004236

data_2021584
_publ_section_title
;
 Asymmetric diosmium sawhorse complexes
;
_journal_coeditor_code           YP3178
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              529
_journal_page_last               537
_journal_paper_doi               10.1107/S2053229619004236
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          '[Os2 (C3 H5 O2)2 (C O)6]'
_chemical_formula_moiety         'C12 H10 O10 Os2'
_chemical_formula_sum            'C12 H10 O10 Os2'
_chemical_formula_weight         694.60
_chemical_name_systematic
Bis(\m-propanoato-1\k<i>O</i>:2\k<i>O</i>')bis(tricarbonylosmium)(<i>Os</i>---<i>Os</i>)
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
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_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
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_cell_length_b                   15.51827(19)
_cell_length_c                   21.7339(2)
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_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_collection
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CrysAlis PRO (Rigaku OD, 2015)
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_computing_data_reduction
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CrysAlis PRO (Rigaku OD, 2015)
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<i>OLEX2</i> (Dolomanov <i>et al.</i>, 2009)
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<i>OLEX2</i> (Dolomanov <i>et al.</i>, 2009)
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SHELXL2018 (Sheldrick, 2015b)
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_computing_structure_solution
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SHELXT (Sheldrick, 2015a)
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_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2387
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku SuperNova AtlasS2 CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_av_unetI/netI     0.0182
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
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_diffrn_reflns_theta_max         73.645
_diffrn_reflns_theta_min         4.068
_diffrn_source                   'micro-focus sealed X-ray tube'
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_exptl_absorpt_correction_T_max  1.00000
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;
CrysAlisPro (Rigaku OD, 2015)
;
_exptl_crystal_colour            colorless
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_exptl_crystal_size_mid          0.055
_exptl_crystal_size_min          0.039
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_refine_diff_density_min         -0.930
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         3300
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0187
_refine_ls_R_factor_gt           0.0175
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0142P)^2^+12.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0385
_refine_ls_wR_factor_ref         0.0391
_reflns_number_gt                3196
_reflns_number_total             3300
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           5
_cod_depositor_comments
'Adding full bibliography for 2021580--2021587.cif.'
_cod_database_code               2021584
_cod_database_fobs_code          2021584
_shelx_estimated_absorpt_t_min   0.210
_shelx_estimated_absorpt_t_max   0.397
_shelx_hkl_checksum              22328
_shelx_res_checksum              6983