Oxidatively-induced aromatic cyanation mediated by Ni(iii).
Zhou, Wen; Rath, Nigam P.; Mirica, Liviu M.; Dalton transactions (Cambridge, England : 2003) 45 (2016) 8693–8695; doi:10.1039/c6dt00064a

data_7038138
_publ_section_title
;
 Oxidatively-induced aromatic cyanation mediated by Ni(iii).
;
_journal_issue                   21
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8693
_journal_page_last               8695
_journal_paper_doi               10.1039/c6dt00064a
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C33 H50 N5 Ni, F6 Sb'
_chemical_formula_sum            'C33 H50 F6 N5 Ni Sb'
_chemical_formula_weight         811.24
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2016-01-22 deposited with the CCDC.
2016-01-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 115.048(11)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   26.184(3)
_cell_length_b                   15.0342(15)
_cell_length_c                   20.694(2)
_cell_measurement_reflns_used    2324
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      19.55
_cell_measurement_theta_min      2.69
_cell_volume                     7380.2(15)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1665
_diffrn_reflns_av_unetI/netI     0.1281
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            32533
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.232
_diffrn_reflns_theta_min         1.086
_exptl_absorpt_coefficient_mu    1.302
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6323
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3328
_exptl_crystal_size_max          0.134
_exptl_crystal_size_mid          0.089
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_refine_diff_density_max         2.354
_refine_diff_density_min         -1.586
_refine_diff_density_rms         0.216
_refine_ls_extinction_coef       0.00070(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.375
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         6748
_refine_ls_number_restraints     390
_refine_ls_restrained_S_all      1.350
_refine_ls_R_factor_all          0.1584
_refine_ls_R_factor_gt           0.1056
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1036P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2435
_refine_ls_wR_factor_ref         0.2688
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4382
_reflns_number_total             6748
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt00064a2.cif
_cod_data_source_block           l16114
_cod_depositor_comments          'Adding full bibliography for 7038138.cif.'
_cod_original_cell_volume        7380.1(15)
_cod_database_code               7038138
_shelx_estimated_absorpt_t_min   0.845
_shelx_estimated_absorpt_t_max   0.957
_shelxl_version_number           2014/6
_shelx_res_checksum              52792