Ni(ii) complexes of the phosphine-oxime Ph<sub>2</sub>PC<sub>6</sub>H<sub>4</sub>-2-CH[double bond, length as m-dash]NOH.
Basu, Debashis; Woods, Toby J.; Rauchfuss, Thomas B.; Dalton transactions (Cambridge, England : 2003) 47 (2018) 7256–7262; doi:10.1039/c8dt01551a

data_7046270
_publ_section_title
;
 Ni(ii) complexes of the phosphine-oxime
 Ph<sub>2</sub>PC<sub>6</sub>H<sub>4</sub>-2-CH[double bond, length as
 m-dash]NOH.
;
_journal_issue                   21
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7256
_journal_page_last               7262
_journal_paper_doi               10.1039/c8dt01551a
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety
; 
C57 H44 B F4 N3 Ni2 O2 P3, B F4, 5(C H2 Cl2) 
;
_chemical_formula_sum            'C62 H54 B2 Cl10 F8 N3 Ni2 O2 P3'
_chemical_formula_weight         1611.53
_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
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-04-04 deposited with the CCDC.
2018-05-08 downloaded from the CCDC.
;
_cell_angle_alpha                114.3978(10)
_cell_angle_beta                 108.0799(10)
_cell_angle_gamma                95.4562(10)
_cell_formula_units_Z            2
_cell_length_a                   13.1695(5)
_cell_length_b                   17.5545(7)
_cell_length_c                   17.7200(7)
_cell_measurement_reflns_used    56928
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.36
_cell_measurement_theta_min      2.28
_cell_volume                     3426.6(2)
_computing_cell_refinement       'SAINT V8.37A (Bruker, 2014)'
_computing_data_collection       'APEX3 V2016.9-0 (Bruker, 2016)'
_computing_data_reduction
; 
SAINT V8.34A, XPREP v2014/2, (Bruker, 2014) SADABS V2014/7 
(Krause et al., 2015) 
;
_computing_molecular_graphics
; 
SHELXTL v2014-7 (Bruker, 2014), CrystalMaker v2.7.7 (CrystalMaker, 1994) 
;
_computing_publication_material  'XCIF V2014-2 (Bruker, 2014)'
_computing_structure_refinement  'SHELXL-2014-7 (Sheldrick, 2015a)'
_computing_structure_solution    'SHELXT-2014-4 (Sheldrick, 2015b)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'Bruker D8 Venture/Photon 100'
_diffrn_measurement_method       'profile data from \f and \w scans'
_diffrn_radiation_monochromator  'multilayer mirrors'
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_wavelength_id  dd74ks
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_av_unetI/netI     0.0274
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            109093
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.373
_diffrn_reflns_theta_min         2.283
_exptl_absorpt_coefficient_mu    1.077
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6306
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/7 (Krause et al., 2015)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1632
_exptl_crystal_id                dd74ks
_exptl_crystal_preparation
; 
The data crystal was mounted using oil (Paratone-N, Exxon) to a 
0.3 mm cryo-loop (Hampton Research) with the (3 -4 2) scattering 
planes roughly normal to the spindle axis. 
;
_exptl_crystal_size_max          0.531
_exptl_crystal_size_mid          0.370
_exptl_crystal_size_min          0.302
_refine_diff_density_max         0.427
_refine_diff_density_min         -0.574
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     903
_refine_ls_number_reflns         17107
_refine_ls_number_restraints     252
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0326
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0213P)^2^+3.2103P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0665
_refine_ls_wR_factor_ref         0.0714
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14510
_reflns_number_total             17107
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt01551a2.cif
_cod_data_source_block           dd74ks
_cod_depositor_comments
'Adding full bibliography for 7046263--7046270.cif.'
_cod_database_code               7046270
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.599
_shelx_estimated_absorpt_t_max   0.737
_shelx_res_checksum              88627