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_2021580
_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) (C3 H5 O2) (C21 H21 P1)2 (C O)4], C H2 Cl2'
_chemical_formula_moiety         'C51 H50 O8 Os2 P2, C H2 Cl2'
_chemical_formula_sum            'C52 H52 Cl2 O8 Os2 P2'
_chemical_formula_weight         1318.17
_chemical_name_systematic
'\m-Acetato-1\k<i>O</i>:2\k<i>O</i>'-\m-propanoato-1\k<i>O</i>:2\k<i>O</i>'-bis[tris(4-methylphenyl)phosphane]-1\k<i>P</i>,2\k<i>P</i>'-bis(dicarbonylosmium)(<i>Os</i>---<i>Os</i>) dichloromethane monosolvate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
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;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
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_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2017)
;
_computing_data_collection
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CrysAlis PRO (Rigaku OD, 2017)
;
_computing_data_reduction
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CrysAlis PRO (Rigaku OD, 2017)
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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)
;
_computing_structure_solution
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SHELXT (Sheldrick, 2015a)
;
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_diffrn_detector_area_resol_mean 5.2387
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku SuperNova AtlasS2 CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0242
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
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_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -17
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_diffrn_reflns_theta_max         68.248
_diffrn_reflns_theta_min         5.632
_exptl_absorpt_coefficient_mu    11.298
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_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2017)
;
_exptl_crystal_colour            colorless
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_exptl_crystal_size_mid          0.061
_exptl_crystal_size_min          0.031
_refine_diff_density_max         1.157
_refine_diff_density_min         -1.048
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         9265
_refine_ls_number_restraints     112
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0267
_refine_ls_R_factor_gt           0.0232
_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^)+(0.0214P)^2^+5.3085P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0531
_refine_ls_wR_factor_ref         0.0548
_reflns_number_gt                8475
_reflns_number_total             9265
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            yp3178sup1.cif
_cod_data_source_block           1@CH2Cl2
_cod_depositor_comments
'Adding full bibliography for 2021580--2021587.cif.'
_cod_original_cell_volume        5076.35(18)
_cod_database_code               2021580
_shelx_hkl_checksum              82712
_shelx_res_checksum              87141