Ligand effects on the properties of Ni(iii) complexes: aerobically-induced aromatic cyanation at room temperature.
Zhou, Wen; Watson, Michael B.; Zheng, Shuai; Rath, Nigam P.; Mirica, Liviu M.; Dalton transactions (Cambridge, England : 2003) 45 (2016) 15886–15893; doi:10.1039/c6dt02185a

data_7039565
_publ_section_title
;
 Ligand effects on the properties of Ni(iii) complexes:
 aerobically-induced aromatic cyanation at room temperature.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15886
_journal_page_last               15893
_journal_paper_doi               10.1039/c6dt02185a
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C28 H40 N5 Ni O, 2(F6 Sb), C2 H3 N'
_chemical_formula_sum            'C30 H43 F12 N6 Ni O Sb2'
_chemical_formula_weight         1033.91
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_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_creation_method           SHELXL-2014/6
_audit_update_record
;
2016-03-07 deposited with the CCDC.
2016-06-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.808(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_c                   35.5858(18)
_cell_measurement_reflns_used    9867
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      2.52
_cell_volume                     3729.5(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
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_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2013 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.990
_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  0.0432
_diffrn_reflns_av_unetI/netI     0.0423
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_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            46378
_diffrn_reflns_point_group_measured_fraction_full 0.997
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_exptl_crystal_colour            blue
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_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         8625
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0302
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0220P)^2^+3.2089P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0582
_refine_ls_wR_factor_ref         0.0625
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6856
_reflns_number_total             8625
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt02185a2.cif
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_cod_depositor_comments
'Adding full bibliography for 7039563--7039565.cif.'
_cod_database_code               7039565
_shelx_estimated_absorpt_t_min   0.607
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