Bridging selenocarbonyl ligands: An open and shut case.
Hill, Anthony; Watson, Lachlan J.; Frogley, Benjamin; Chemical Communications  (2019) –; doi:10.1039/C9CC07757J

data_7124387
_publ_section_title
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 Bridging selenocarbonyl ligands: An open and shut case.
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC07757J
_journal_year                    2019
_chemical_formula_moiety         'C19 H24 Au B Cl2 N6 O2 Se W, C H2 Cl2'
_chemical_formula_sum            'C20 H26 Au B Cl4 N6 O2 Se W'
_chemical_formula_weight         994.85
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-08-27 deposited with the CCDC.    2019-10-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.216(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.1718(3)
_cell_length_b                   15.5447(4)
_cell_length_c                   15.4562(4)
_cell_measurement_reflns_used    5434
_cell_measurement_temperature    150.0(1)
_cell_measurement_theta_max      70.6630
_cell_measurement_theta_min      5.7110
_cell_volume                     3269.48(14)
_computing_cell_refinement       'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150.0(1)
_diffrn_detector_area_resol_mean 8.1297
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_unetI/netI     0.0581
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11885
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        66.592
_diffrn_reflns_theta_max         66.592
_diffrn_reflns_theta_min         3.744
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    19.228
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.34793
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.36a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    2.021
_exptl_crystal_description       plate
_exptl_crystal_F_000             1856
_exptl_crystal_size_max          0.227
_exptl_crystal_size_mid          0.126
_exptl_crystal_size_min          0.047
_refine_diff_density_max         3.016
_refine_diff_density_min         -1.778
_refine_diff_density_rms         0.210
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.235(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     664
_refine_ls_number_reflns         8266
_refine_ls_number_restraints     669
_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0438
_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^)+(0.0790P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1157
_refine_ls_wR_factor_ref         0.1211
_reflns_Friedel_coverage         0.925
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                7353
_reflns_number_total             8266
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc07757j2.cif
_cod_data_source_block           Compound_10
_cod_database_code               7124387
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              46675
_shelx_hkl_checksum              26605
_shelx_fab_checksum              96491