Tetrapyridinecopper(I) hexafluoridophosphate(V)
Gordan Horvat; Tomislav Portada; Vladimir Stilinović; Vladislav Tomišić; Acta Crystallographica Section E 63 (2007) m1734–m1734; doi:10.1107/S1600536807024051

data_2213937
_publ_section_title
;
 Tetrapyridinecopper(I) hexafluoridophosphate(V)
;
_journal_coeditor_code           RK2014
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1734
_journal_page_last               m1734
_journal_paper_doi               10.1107/S1600536807024051
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu (C5 H5 N)4] P F6'
_chemical_formula_moiety         'C20 H20 Cu N4 + , F6 P -'
_chemical_formula_sum            'C20 H20 Cu F6 N4 P'
_chemical_formula_weight         524.91
_chemical_name_systematic
;
Tetrapyridinecopper(I) hexafluoridophosphate(V)
;
_space_group_IT_number           82
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4'
_symmetry_space_group_name_H-M   'I -4'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.600(2)
_cell_length_b                   12.600(2)
_cell_length_c                   7.0983(14)
_cell_measurement_reflns_used    1485
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      32.0
_cell_measurement_theta_min      4.6
_cell_volume                     1126.9(3)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2003)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2003)'
_computing_data_reduction        'CrysAlis RED'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material
;
WinGX (Farrugia, 1999) and PARST95 (Nardelli, 1995)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type
;
Oxford Diffraction Xcalibur CCD area-detector
;
_diffrn_measurement_method       \w
_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  0.0411
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4610
_diffrn_reflns_theta_full        26.96
_diffrn_reflns_theta_max         26.96
_diffrn_reflns_theta_min         4.58
_diffrn_standards_number         27
_exptl_absorpt_coefficient_mu    1.104
_exptl_absorpt_correction_T_max  0.79111
_exptl_absorpt_correction_T_min  0.61596
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(Alcock, 1970)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             532
_exptl_crystal_size_max          0.385
_exptl_crystal_size_mid          0.189
_exptl_crystal_size_min          0.140
_refine_diff_density_max         0.226
_refine_diff_density_min         -0.207
_refine_ls_abs_structure_details 'Flack (1983), with 551 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.01(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     73
_refine_ls_number_reflns         1212
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_gt           0.0443
_refine_ls_shift/su_max          0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0713P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1183
_reflns_number_gt                1074
_reflns_number_total             1212
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rk2014.cif
_cod_data_source_block           I
_cod_database_code               2213937
_cod_database_fobs_code          2213937