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_7059043
_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         'C29 H23 O6 Sb W'
_chemical_formula_sum            'C29 H23 O6 Sb W'
_chemical_formula_weight         773.07
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_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.cc1ytjkv
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2017-12-18 deposited with the CCDC.
2018-05-15 downloaded from the CCDC.
;
_cell_angle_alpha                101.23(5)
_cell_angle_beta                 91.88(5)
_cell_angle_gamma                118.69(3)
_cell_formula_units_Z            2
_cell_length_a                   10.584(10)
_cell_length_b                   10.930(11)
_cell_length_c                   14.073(12)
_cell_measurement_reflns_used    9002
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      37.98
_cell_measurement_theta_min      2.34
_cell_volume                     1386(2)
_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) 
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0550
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            42619
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.344
_diffrn_reflns_theta_min         2.211
_diffrn_source                   'I\ms micro focus'
_exptl_absorpt_coefficient_mu    5.162
_exptl_absorpt_correction_T_max  0.7474
_exptl_absorpt_correction_T_min  0.3621
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.853
_exptl_crystal_description       block
_exptl_crystal_F_000             740
_exptl_crystal_size_max          0.633
_exptl_crystal_size_mid          0.422
_exptl_crystal_size_min          0.296
_refine_diff_density_max         1.893
_refine_diff_density_min         -1.112
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         5077
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0351
_refine_ls_R_factor_gt           0.0279
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0233P)^2^+9.3866P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0656
_refine_ls_wR_factor_ref         0.0718
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4587
_reflns_number_total             5077
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj01008k2.cif
_cod_data_source_block           shelx_CCDC1
_cod_database_code               7059043
_shelx_estimated_absorpt_t_min   0.139
_shelx_estimated_absorpt_t_max   0.310
_shelx_res_checksum              83954