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_7057218
_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            'C82 H48 F20 N6 O22 Zn7'
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_space_group_name_Hall           '-P 1'
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_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/cc62k4y
_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                62.979(3)
_cell_angle_beta                 84.892(3)
_cell_angle_gamma                80.076(3)
_cell_formula_units_Z            1
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_cell_length_b                   14.324(2)
_cell_length_c                   14.933(2)
_cell_measurement_temperature    110(2)
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_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)
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_diffrn_measured_fraction_theta_max 0.992
_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
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_diffrn_reflns_av_sigmaI/netI    0.0963
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_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
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_diffrn_reflns_limit_l_min       -16
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_diffrn_reflns_theta_full        23.31
_diffrn_reflns_theta_max         23.31
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    1.852
_exptl_absorpt_correction_type   none
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_exptl_crystal_density_method    'not measured'
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_refine_ls_shift/su_mean         0.012
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1442P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2117
_refine_ls_wR_factor_ref         0.2259
_reflns_number_gt                4522
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8nj01008k2.cif
_cod_data_source_block           1a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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        2368.0(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7057218