Bis[μ-3,5-bis(pyridin-2-yl)pyrazolato]bis[(hexafluorophosphato)copper(II)]
Mishima, Akio; Katsuta, Nagisa; Furusyou, Midori; Fuyuhiro, Akira; Kawata, Satoshi; Acta Crystallographica Section E 69 (2013) m455–m456; doi:10.1107/S1600536813018813

data_2238376
_publ_section_title
;
 Bis[\m-3,5-bis(pyridin-2-yl)pyrazolato]bis[(hexafluorophosphato)copper(II)]
;
_journal_coeditor_code           IS5289
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m455
_journal_page_last               m456
_journal_paper_doi               10.1107/S1600536813018813
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Cu2 (C13 H9 N4)2 (F6 P)2]'
_chemical_formula_moiety         'C26 H18 Cu2 F12 N8 P2'
_chemical_formula_sum            'C26 H18 Cu2 F12 N8 P2'
_chemical_formula_weight         859.52
_chemical_name_systematic
;
Bis[\m-3,5-bis(pyridin-2-yl)pyrazolato]bis[(hexafluorophosphato)copper(II)]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.0000
_cell_angle_beta                 95.753(2)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   6.3558(4)
_cell_length_b                   21.2388(14)
_cell_length_c                   10.9252(9)
_cell_measurement_reflns_used    17353
_cell_measurement_temperature    200
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      3.22
_cell_volume                     1467.36(18)
_computing_cell_refinement       '<i>RAPID-AUTO</i> (Rigaku, 2002)'
_computing_data_collection       '<i>RAPID-AUTO</i> (Rigaku, 2002)'
_computing_data_reduction        '<i>RAPID-AUTO</i> (Rigaku, 2002)'
_computing_molecular_graphics    'CrystalStructure (Rigaku, 2010)'
_computing_publication_material  'CrystalStructure (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    '<i>Il Milione</i> (Burla <i>et al.</i>, 2007)'
_diffrn_ambient_temperature      200
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       &yen;w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            23498
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.671
_exptl_absorpt_correction_T_max  0.845
_exptl_absorpt_correction_T_min  0.603
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.945
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             852.00
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.440
_refine_diff_density_min         -0.190
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3364
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0271
_refine_ls_shift/su_max          0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0407P)^2^+0.8933P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0739
_reflns_number_gt                3035
_reflns_number_total             3364
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            is5289.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2238376
_cod_database_fobs_code          2238376