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_2021581
_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 (C2 H3 O2)2 (C O)6]'
_chemical_formula_moiety         'C10 H6 O10 Os2'
_chemical_formula_sum            'C10 H6 O10 Os2'
_chemical_formula_weight         666.55
_chemical_name_systematic
Bis(\m-acetato-1\k<i>O</i>:2\k<i>O</i>')bis(tricarbonylosmium)(<i>Os</i>---<i>Os</i>)
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.6949(5)
_cell_length_b                   14.3612(10)
_cell_length_c                   13.8623(9)
_cell_measurement_reflns_used    9606
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      33.065
_cell_measurement_theta_min      2.767
_cell_volume                     1478.29(17)
_computing_cell_refinement
;
SAINT (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2009)
;
_computing_data_reduction
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SAINT (Bruker, 2009)
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_computing_molecular_graphics
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<i>OLEX2</i> (Dolomanov <i>et al.</i>, 2009)
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_computing_publication_material
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<i>OLEX2</i> (Dolomanov <i>et al.</i>, 2009)
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_computing_structure_refinement
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SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      200.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_av_unetI/netI     0.0404
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14002
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.102
_diffrn_reflns_theta_min         2.081
_exptl_absorpt_coefficient_mu    17.221
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.2954
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.995
_exptl_crystal_description       block
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.189
_exptl_crystal_size_mid          0.115
_exptl_crystal_size_min          0.066
_refine_diff_density_max         1.797
_refine_diff_density_min         -1.331
_refine_ls_extinction_coef       0.00198(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2018 (Sheldrick, 2015b)
;
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         3252
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0254
_refine_ls_R_factor_gt           0.0227
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0082P)^2^+2.0911P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0536
_refine_ls_wR_factor_ref         0.0549
_reflns_number_gt                3003
_reflns_number_total             3252
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            yp3178sup1.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 2021580--2021587.cif.'
_cod_database_code               2021581
_cod_database_fobs_code          2021581
_shelx_estimated_absorpt_t_min   0.139
_shelx_estimated_absorpt_t_max   0.396
_shelx_hkl_checksum              19452
_shelx_res_checksum              80687