Crystal structure of bromido(η<sup>6</sup>-1-isopropyl-4-methylbenzene)(7-oxocyclohepta-1,3,5-trien-1-olato-κ<sup>2</sup><i>O</i>,<i>O</i>')osmium.
Clayton, Hadley S.; Tapala, Kgaugelo C.; Lemmerer, Andreas; Acta crystallographica. Section E, Crystallographic communications 74 (2018) 275–277; doi:10.1107/S2056989018001391

data_2311560
_publ_section_title
;
 Crystal structure of
 bromido(\h<sup>6</sup>-1-isopropyl-4-methylbenzene)(7-oxocyclohepta-1,3,5-trien-1-olato-\k<sup>2</sup><i>O</i>,<i>O</i>')osmium.
;
_journal_coeditor_code           HB7721
_journal_issue                   'Pt 3'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              275
_journal_page_last               277
_journal_paper_doi               10.1107/S2056989018001391
_journal_volume                  74
_journal_year                    2018
_chemical_formula_moiety         'C17 H19 Br O2 Os'
_chemical_formula_sum            'C17 H19 Br O2 Os'
_chemical_formula_weight         525.43
_chemical_name_systematic
;
Bromido(\h^6^-1-isopropyl-4-methylbenzene)(7-oxocyclohepta-1,3,5-trien-\
1-olato-\k^2^<i>O</i>,<i>O</i>')osmium
;
_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_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 110.454(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.1574(5)
_cell_length_b                   14.6104(7)
_cell_length_c                   10.8342(5)
_cell_measurement_reflns_used    9941
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      3.25
_cell_volume                     1654.78(13)
_computing_cell_refinement
;
SAINT-Plus (Bruker, 2016)
;
_computing_data_collection
;
APEX3 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT-Plus and XPREP (Bruker, 2016)
;
_computing_molecular_graphics
;
Ortep for Windows (Farrugia, 2012)
;
_computing_publication_material
;
WinGX publication routines (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL-2014/7 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS-97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_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_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0793
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            58616
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.995
_diffrn_reflns_theta_min         3.402
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    10.122
_exptl_absorpt_correction_T_max  0.7143
_exptl_absorpt_correction_T_min  0.5379
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
Bruker XPREP (Bruker, 2016)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.109
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.124
_exptl_crystal_size_mid          0.097
_exptl_crystal_size_min          0.053
_refine_diff_density_max         5.631
_refine_diff_density_min         -2.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.151
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     259
_refine_ls_number_reflns         3990
_refine_ls_number_restraints     384
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0526
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0137P)^2^+44.2634P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1152
_refine_ls_wR_factor_ref         0.118
_reflns_number_gt                3614
_reflns_number_total             3990
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb7721sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2311560
_shelx_estimated_absorpt_t_min   0.367
_shelx_estimated_absorpt_t_max   0.616