Crystal structure of dibromido-carbonyl-(η6-p-cymene)osmium(II), C11H14Br2OOs
Clayton, Hadley S.; Zeitschrift für Kristallographie - New Crystal Structures 233 (2018) 221–222; doi:10.1515/ncrs-2017-0227

data_8106105
_publ_section_title
;
 Crystal structure of dibromido-carbonyl-(\h6-p-cymene)osmium(II),
 C11H14Br2OOs
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              221
_journal_page_last               222
_journal_paper_doi               10.1515/ncrs-2017-0227
_journal_volume                  233
_journal_year                    2018
_chemical_formula_moiety         'C10.93 H14 Br2.07 O0.93 Os'
_chemical_formula_sum            'C10.93 H14 Br2.07 O0.93 Os'
_chemical_formula_weight         515.69
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 102.143(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.3844(5)
_cell_length_b                   6.7833(3)
_cell_length_c                   19.0379(9)
_cell_measurement_reflns_used    9640
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      3
_cell_measurement_wavelength     0.71073
_cell_volume                     1311.03(11)
_computing_cell_refinement       'SAINT-Plus [4]'
_computing_data_collection       'APEX3 [4]'
_computing_data_reduction        'SAINT-Plus and XPREP [4]'
_computing_molecular_graphics    'Ortep for Windows [7]'
_computing_publication_material  'WinGX publication routines [8]'
_computing_structure_refinement  'SHELXL-2017/1 [6]'
_computing_structure_solution    'SHELXS-97 [5]'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture Photon CCD area detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_av_unetI/netI     0.0226
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            30356
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.997
_diffrn_reflns_theta_min         3.196
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    15.996
_exptl_absorpt_correction_T_max  0.1587
_exptl_absorpt_correction_T_min  0.0147
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'XPREP (Bruker, 2016)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.613
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             942
_exptl_crystal_size_max          0.465
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.199
_refine_diff_density_max         1.042
_refine_diff_density_min         -1.374
_refine_diff_density_rms         0.161
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.213
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     149
_refine_ls_number_reflns         3156
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.213
_refine_ls_R_factor_all          0.0282
_refine_ls_R_factor_gt           0.0258
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0108P)^2^+8.5293P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0574
_refine_ls_wR_factor_ref         0.0582
_reflns_Friedel_coverage         0
_reflns_number_gt                2995
_reflns_number_total             3156
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2017-0227_suppl.cif
_cod_data_source_block           shelx
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8106105
_shelx_estimated_absorpt_t_min   0.05
_shelx_estimated_absorpt_t_max   0.143
_shelx_res_checksum              97868
_shelx_hkl_checksum              17022
_publcif_info_exptl_table_max_cols 4
_publcif_info_exptl_table_use_headnotes n