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_7057217
_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_sum            'C43 H31 F10 O14 Zn3.5'
_chemical_formula_weight         1190.47
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/cc62k3x
_audit_creation_method           SHELXL-97
_audit_update_record
;
2002-03-06 deposited with the CCDC.
2018-03-22 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 93.234(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.145(7)
_cell_length_b                   14.852(7)
_cell_length_c                   20.147(9)
_cell_measurement_temperature    110(2)
_cell_volume                     4525(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.811
_diffrn_measured_fraction_theta_max 0.811
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1315
_diffrn_reflns_av_sigmaI/netI    0.4973
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            16296
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    1.945
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.748
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2384
_refine_diff_density_max         1.279
_refine_diff_density_min         -0.794
_refine_diff_density_rms         0.184
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.749
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     637
_refine_ls_number_reflns         9157
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_refine_ls_restrained_S_all      0.743
_refine_ls_R_factor_all          0.2713
_refine_ls_R_factor_gt           0.0642
_refine_ls_shift/su_max          0.367
_refine_ls_shift/su_mean         0.021
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0756P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1347
_refine_ls_wR_factor_ref         0.2129
_reflns_number_gt                2245
_reflns_number_total             9157
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8nj01008k2.cif
_cod_data_source_block           jw
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7057216--7057219.cif.
;
_cod_original_cell_volume        4524(4)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_original_formula_sum        'C43 H31 F10 O14 Zn3.50'
_cod_database_code               7057217