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_7039564
_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         'C26 H37 Br N4 Ni O, F6 P'
_chemical_formula_sum            'C26 H37 Br F6 N4 Ni O P'
_chemical_formula_weight         705.18
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-03-07 deposited with the CCDC.
2016-06-16 downloaded from the CCDC.
;
_cell_angle_alpha                106.335(13)
_cell_angle_beta                 95.317(18)
_cell_angle_gamma                95.342(14)
_cell_formula_units_Z            2
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_cell_length_b                   11.639(3)
_cell_length_c                   12.569(4)
_cell_measurement_reflns_used    5879
_cell_measurement_temperature    111(2)
_cell_measurement_theta_max      28.56
_cell_measurement_theta_min      2.40
_cell_volume                     1490.5(8)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_collection       'Bruker APEX2'
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_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2013 (Sheldrick, 2008)'
_diffrn_ambient_temperature      111(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.968
_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  0.0498
_diffrn_reflns_av_unetI/netI     0.0645
_diffrn_reflns_Laue_measured_fraction_full 0.988
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_diffrn_reflns_limit_h_max       14
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_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            21266
_diffrn_reflns_point_group_measured_fraction_full 0.988
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_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhombic
_exptl_crystal_F_000             722
_exptl_crystal_size_max          0.259
_exptl_crystal_size_mid          0.149
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     369
_refine_ls_number_reflns         7532
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0422
_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^)+(0.0579P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1022
_refine_ls_wR_factor_ref         0.1146
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5587
_reflns_number_total             7532
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt02185a2.cif
_cod_data_source_block           l2016
_cod_depositor_comments
'Adding full bibliography for 7039563--7039565.cif.'
_cod_database_code               7039564
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.611
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