New binding modes for CSe: coinage metal coordination to a tungsten selenocarbonyl complex.
Frogley, Benjamin J.; Hill, Anthony F.; Watson, Lachlan J.; Dalton transactions (Cambridge, England : 2003) 48 (2019) 12598–12606; doi:10.1039/c9dt02958c

data_7700658
_publ_section_title
;
 New binding modes for CSe: coinage metal coordination to a tungsten
 selenocarbonyl complex.
;
_journal_issue                   33
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12598
_journal_page_last               12606
_journal_paper_doi               10.1039/c9dt02958c
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C36 H37 Au B N6 O2 P Se W, 0.5(C H2 Cl2)'
_chemical_formula_sum            'C36.5 H38 Au B Cl N6 O2 P Se W'
_chemical_formula_weight         1129.73
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2019-05-28 deposited with the CCDC.    2019-07-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
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_cell_length_c                   31.5709(3)
_cell_measurement_reflns_used    19159
_cell_measurement_temperature    150.0(1)
_cell_measurement_theta_max      70.7440
_cell_measurement_theta_min      3.5240
_cell_volume                     7765.34(12)
_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-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150.0(1)
_diffrn_detector_area_resol_mean 8.1297
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0300
_diffrn_reflns_av_unetI/netI     0.0327
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            41511
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        66.596
_diffrn_reflns_theta_max         66.596
_diffrn_reflns_theta_min         3.545
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    14.816
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88429
_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    1.933
_exptl_crystal_description       plate
_exptl_crystal_F_000             4312
_exptl_crystal_size_max          0.063
_exptl_crystal_size_mid          0.044
_exptl_crystal_size_min          0.030
_refine_diff_density_max         3.883
_refine_diff_density_min         -2.095
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     929
_refine_ls_number_reflns         13695
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0340
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0342P)^2^+31.4087P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0783
_refine_ls_wR_factor_ref         0.0811
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12198
_reflns_number_total             13695
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt02958c2.cif
_cod_data_source_block           Compound_7
_cod_depositor_comments
'Adding full bibliography for 7700656--7700662.cif.'
_cod_original_formula_sum        'C36.50 H38 Au B Cl N6 O2 P Se W'
_cod_database_code               7700658
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.455
_shelx_estimated_absorpt_t_max   0.665
_shelx_res_checksum              45967