Crystal structure of dibromido μ-oxalato-κ2 O,O′:κ2 O′′,O′′′−η6-p-cymenediosmium(II), C22H28Br2O4Os2
Clayton, Hadley S.; Tapala, Kgaugelo C.; Lemmerer, Andreas; Zeitschrift für Kristallographie - New Crystal Structures 231 (2016) 1055–1056; doi:10.1515/ncrs-2016-0048

data_8107094
_publ_section_title
;
 Crystal structure of dibromido \m-oxalato-\k2 O,O&#x2032;:\k2
 O&#x2032;&#x2032;,O&#x2032;&#x2032;&#x2032;&#x2212;\h6-p-cymenediosmium(II),
 C22H28Br2O4Os2
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              1055
_journal_page_last               1056
_journal_paper_doi               10.1515/ncrs-2016-0048
_journal_volume                  231
_journal_year                    2016
_chemical_formula_moiety         'C22 H28 Br2 O4 Os2'
_chemical_formula_sum            'C22 H28 Br2 O4 Os2'
_chemical_formula_weight         896.66
_chemical_name_systematic
;
\m-oxalato-\k^2^O,O:\k^2^O',O'-bis[(bromido)(\h^6^-<i>p</i>-cymene)-osmium(II)]
;
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.8433(5)
_cell_length_b                   11.8395(5)
_cell_length_c                   18.7871(8)
_cell_measurement_reflns_used    9294
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.53
_cell_measurement_theta_min      2.87
_cell_volume                     2411.87(18)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT-Plus and XPREP (Bruker 2004)'
_computing_molecular_graphics
;
Ortep-3 for Windows (Farrugia, 1997) and DIAMOND (Brandenburg, 1999)
;
_computing_publication_material
;
WinGX publication routines (Farrugia, 1999) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0903
_diffrn_reflns_av_unetI/netI     0.0297
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            34419
_diffrn_reflns_theta_full        28
_diffrn_reflns_theta_max         28
_diffrn_reflns_theta_min         2.77
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    13.865
_exptl_absorpt_correction_T_max  0.1184
_exptl_absorpt_correction_T_min  0.0220
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.469
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1656
_exptl_crystal_size_max          0.63
_exptl_crystal_size_mid          0.52
_exptl_crystal_size_min          0.25
_refine_diff_density_max         2.308
_refine_diff_density_min         -2.853
_refine_diff_density_rms         0.251
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.381
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     139
_refine_ls_number_reflns         2911
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.381
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0511
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0076P)^2^+43.3066P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1041
_refine_ls_wR_factor_ref         0.1061
_reflns_number_gt                2701
_reflns_number_total             2911
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            suppl_ncrs-2016-0048_suppl.cif
_cod_data_source_block           14a_kc011l_a
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               8107094
_publcif_info_exptl_table_max_cols 4
_publcif_info_exptl_table_use_headnotes n