Triphenylstibine-substituted Fischer carbene complexes of tungsten(0): synthesis, structure, DFT and electrochemistry
Landman, Marilé; Jansen van Rensburg, Armand; van Rooyen, Petrus H.; Conradie, Marrigje M.; Conradie, Jeanet; New Journal of Chemistry 42 (2018) 7301–; doi:10.1039/C8NJ01008K

data_7059042
_publ_section_title
;
 Triphenylstibine-substituted Fischer carbene complexes of tungsten(0):
 synthesis, structure, DFT and electrochemistry
;
_journal_issue                   9
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              7301
_journal_paper_doi               10.1039/C8NJ01008K
_journal_volume                  42
_journal_year                    2018
_chemical_formula_moiety         'C33 H25 O5 S2 Sb W'
_chemical_formula_sum            'C33 H25 O5 S2 Sb W'
_chemical_formula_weight         871.25
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_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc1ytjmx
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-12-18 deposited with the CCDC.
2018-05-15 downloaded from the CCDC.
;
_cell_angle_alpha                71.22(3)
_cell_angle_beta                 75.47(3)
_cell_angle_gamma                66.92(2)
_cell_formula_units_Z            2
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_cell_length_c                   15.924(12)
_cell_measurement_reflns_used    9720
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.33
_cell_measurement_theta_min      2.39
_cell_volume                     1573.8(18)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics
; 
<i>ORTEP-3 for Windows</i> (Farrugia, 1997), 
<i>Mercury</i> (Macrae <i>et al</i>., 2008) 
;
_computing_publication_material
; 
<i>SHELXL-2013</i>, 
<i>PLATON</i> (Spek, 2009) 
;
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_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker kappa Proton CMOS'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'Quazar multi-layer optics'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_unetI/netI     0.0155
_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
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_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            52111
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_min         2.333
_diffrn_source                   'I\ms micro focus'
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_exptl_absorpt_correction_T_max  0.7899
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            bronze
_exptl_crystal_density_diffrn    1.839
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_exptl_crystal_size_min          0.143
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_refine_diff_density_min         -0.649
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0158
_refine_ls_R_factor_gt           0.0136
_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^)+(0.0139P)^2^+0.9829P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0320
_refine_ls_wR_factor_ref         0.0329
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5489
_reflns_number_total             5772
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj01008k2.cif
_cod_data_source_block           compound4
_cod_original_cell_volume        1573.7(18)
_cod_database_code               7059042
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.459
_shelx_estimated_absorpt_t_max   0.554
_shelx_res_checksum              67495