Stable bis(trifluoromethyl)nickel(III) complexes
Fengzhi Tang; Nigam P. Rath; Liviu M. Mirica; Chem.Commun. 51 (2015) 3113–; doi:10.1039/C4cc09594D

data_7116501
_publ_section_title
;
 Stable bis(trifluoromethyl)nickel(III) complexes
;
_journal_name_full               Chem.Commun.
_journal_page_first              3113
_journal_paper_doi               10.1039/C4cc09594D
_journal_volume                  51
_journal_year                    2015
_chemical_formula_moiety         'C24 H32 F6 N4 Ni, F6 P, C4 H8 O'
_chemical_formula_sum            'C28 H40 F12 N4 Ni O P'
_chemical_formula_weight         766.32
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2014-11-26 deposited with the CCDC.
2015-01-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.2479(13)
_cell_length_b                   14.4930(15)
_cell_length_c                   30.515(3)
_cell_measurement_reflns_used    3310
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      18.70
_cell_measurement_theta_min      2.41
_cell_volume                     6301.2(11)
_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-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_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  0.3433
_diffrn_reflns_av_unetI/netI     0.1185
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            123227
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         1.956
_exptl_absorpt_coefficient_mu    0.769
_exptl_absorpt_correction_T_max  0.7440
_exptl_absorpt_correction_T_min  0.6363
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'sadabs v2012/1'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             3160
_exptl_crystal_size_max          0.241
_exptl_crystal_size_mid          0.239
_exptl_crystal_size_min          0.109
_refine_diff_density_max         0.686
_refine_diff_density_min         -0.766
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     430
_refine_ls_number_reflns         5548
_refine_ls_number_restraints     46
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.1687
_refine_ls_R_factor_gt           0.0647
_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^)+(0.0732P)^2^+16.0464P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1380
_refine_ls_wR_factor_ref         0.1906
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2636
_reflns_number_total             5548
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4cc09594d2.cif
_cod_data_source_block           l11613
_cod_database_code               7116501
_shelx_estimated_absorpt_t_min   0.836
_shelx_estimated_absorpt_t_max   0.921
_shelxl_version_number           2013-3
_shelx_res_checksum              33529