Tris(pyridin-2-ylmethanol)nickel(II) hexafluoridophosphate trifluoroacetate
Hamaguchi, Tomohiko; Nagata, Tomoko; Kawata, Satoshi; Ando, Isao; Acta Crystallographica Section E 67 (2011) m1632–; doi:10.1107/S160053681104431X

data_2232400
_publ_section_title
;
 Tris(pyridin-2-ylmethanol)nickel(II) hexafluoridophosphate
 trifluoroacetate
;
_journal_coeditor_code           NC2249
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1632
_journal_paper_doi               10.1107/S160053681104431X
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Ni (C6 H7 N O)3] (P F6) (C2 F3 O2)'
_chemical_formula_moiety         'C18 H21 N3 Ni O3 2+, C2 F3 O2 -, F6 P -'
_chemical_formula_sum            'C20 H21 F9 N3 Ni O5 P'
_chemical_formula_weight         644.08
_chemical_name_systematic
;
Tris(pyridin-2-ylmethanol)nickel(II) hexafluoridophosphate trifluoroacetate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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-97
_cell_angle_alpha                109.9500(10)
_cell_angle_beta                 95.3480(10)
_cell_angle_gamma                101.4110(10)
_cell_formula_units_Z            2
_cell_length_a                   9.6381(2)
_cell_length_b                   11.9668(4)
_cell_length_c                   11.9892(3)
_cell_measurement_temperature    200(2)
_cell_volume                     1254.60(6)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 2002)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 2002)'
_computing_data_reduction        'RAPID-AUTO (Rigaku, 2002)'
_computing_molecular_graphics
;
Yadokari-XG 2009 (Wakita, 2001; Kabuto <i>et al.</i>,
2009), ORTEP-3 for
Windows (Farrugia ,1997) and Mercury (Macrae <i>et al.</i>,
2008)
;
_computing_publication_material
;
Yadokari-XG 2009 (Wakita, 2001; Kabuto <i>et al.</i>,
2009)and publCIF
(Westrip, 2010)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla <i>et al.</i>, 2005)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0176
_diffrn_reflns_av_sigmaI/netI    0.0217
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12517
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.06
_exptl_absorpt_coefficient_mu    0.942
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.8130
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Rigaku, 1995)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.705
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             652
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.498
_refine_diff_density_min         -0.451
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     376
_refine_ls_number_reflns         5736
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0327
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0486P)^2^+0.5841P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0851
_refine_ls_wR_factor_ref         0.0878
_reflns_number_gt                5234
_reflns_number_total             5736
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            nc2249.cif
_cod_data_source_block           I
_cod_database_code               2232400
_cod_database_fobs_code          2232400