{2,6-Bis[(2,6-diisopropylphosphanyl)oxy]-4-fluorophenyl-κ^3^<i>P</i>,<i>C</i>^1^,<i>P</i>'}(1<i>H</i>-pyrazole-κ<i>N</i>^2^)nickel(II) hexafluorophosphate
Kwan, Man-Lung; Conry, Sara J.; Carfagna, Charles S.; Press, Loren P.; Ozerov, Oleg V.; Hoffman, Norris W.; Sykora, Richard E.; Acta Crystallographica Section E 68 (2012) m1282–m1283; doi:10.1107/S1600536812039207

data_2236319
_publ_section_title
;
 {2,6-Bis[(2,6-diisopropylphosphanyl)oxy]-4-fluorophenyl-\k^3^<i>P</i>,<i>C</i>^1^,<i>P</i>'}(1<i>H</i>-pyrazole-\k<i>N</i>^2^)nickel(II)
 hexafluorophosphate
;
_journal_coeditor_code           HG5249
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1282
_journal_page_last               m1283
_journal_paper_doi               10.1107/S1600536812039207
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Ni (C18 H30 F O2 P2) (C3 H4 N2)] P F6'
_chemical_formula_moiety         'C21 H34 F N2 Ni O2 P2 +, F6 P -'
_chemical_formula_sum            'C21 H34 F7 N2 Ni O2 P3'
_chemical_formula_weight         631.12
_chemical_name_systematic
;
{2,6-Bis[(2,6-diisopropylphosphanyl)oxy]-4-fluorophenyl-
\k^3^<i>P</i>,<i>C</i>^1^,<i>P</i>'}(1<i>H</i>-pyrazole-
\k<i>N</i>^2^)nickel(II) hexafluorophosphate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.659(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.0380(9)
_cell_length_b                   20.1878(16)
_cell_length_c                   16.1480(16)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      12.998
_cell_measurement_theta_min      9.470
_cell_volume                     2912.7(5)
_computing_cell_refinement       '<i>CAD4/PC</i> (Enraf--Nonius, 1993)'
_computing_data_collection       '<i>CAD4/PC</i> (Enraf--Nonius, 1993)'
_computing_data_reduction        '<i>XCAD-4-PC</i> (Harms & Wocadlo, 1995)'
_computing_molecular_graphics
'<i>OLEX2</i> (Dolomanov <i>et al.</i>, 2009)'
_computing_publication_material  '<i>publCIF</i> (Westrip, 2010)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      290(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0244
_diffrn_reflns_av_sigmaI/netI    0.0461
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            5464
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         2.02
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.896
_exptl_absorpt_correction_T_max  0.3147
_exptl_absorpt_correction_T_min  0.2648
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>, 1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          0.583
_exptl_crystal_size_mid          0.520
_exptl_crystal_size_min          0.338
_refine_diff_density_max         0.218
_refine_diff_density_min         -0.294
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         5122
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0793
_refine_ls_R_factor_gt           0.0368
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0436P)^2^+0.9656P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0870
_refine_ls_wR_factor_ref         0.1003
_reflns_number_gt                3432
_reflns_number_total             5122
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg5249.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2236319
_cod_database_fobs_code          2236319