#------------------------------------------------------------------------------
#$Date: 2016-02-21 02:03:34 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/26/2232653.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2232653
loop_
_publ_author_name
'Schiller, Alexander'
'Scopelliti, Rosario'
'Imhof, Wolfgang'
_publ_section_title
;
 Bis[(1-vinyl-1H-imidazol-2-yl-κN³)methanamine-κN]copper(II)
 bis(hexafluoridophosphate)
;
_journal_coeditor_code           FI2116
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1845
_journal_paper_doi               10.1107/S1600536811050100
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cu (C6 H9 N3)2] (P F6)2'
_chemical_formula_moiety         'C12 H18 Cu N6 2+, 2(F6 P -)'
_chemical_formula_sum            'C12 H18 Cu F12 N6 P2'
_chemical_formula_weight         599.80
_chemical_name_systematic
;
Bis[(1-vinyl-1H-imidazol-2-yl-κN³)methanamine-
κN]copper(II) bis(hexafluoridophosphate)
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.476(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.543(2)
_cell_length_b                   12.282(2)
_cell_length_c                   8.2793(14)
_cell_measurement_reflns_used    3520
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      26.58
_cell_measurement_theta_min      2.42
_cell_volume                     1166.3(3)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'ORTEP-3 (Farrugia, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      140(2)
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  'Oxford Diffraction KM-4/Sapphire CCD'
_diffrn_measurement_method       'φ and ω'
_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  0.0881
_diffrn_reflns_av_sigmaI/netI    0.0755
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            6439
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.98
_exptl_absorpt_coefficient_mu    1.181
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.657
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.708
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             598
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.908
_refine_diff_density_min         -0.459
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.974
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     151
_refine_ls_number_reflns         1955
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.974
_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_gt           0.0473
_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/[σ²(Fo²)+(0.0677P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1146
_refine_ls_wR_factor_ref         0.1232
_reflns_number_gt                1396
_reflns_number_total             1955
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            fi2116.cif
_cod_data_source_block           I
_cod_original_cell_volume        1166.3(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2232653
_cod_database_fobs_code          2232653
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_symmetry_multiplicity
Cu Cu1 0.0000 0.0000 0.0000 0.0228(2) Uani d S 1 2
N N1 0.1254(3) 0.1059(2) -0.0384(4) 0.0259(8) Uani d . 1 1
N N2 0.3038(3) 0.1375(2) -0.1192(4) 0.0274(8) Uani d . 1 1
N N3 0.1108(3) -0.1091(2) -0.0966(4) 0.0266(8) Uani d . 1 1
H H3A 0.1138 -0.1725 -0.0370 0.032 Uiso calc R 1 1
H H3B 0.0811 -0.1258 -0.2015 0.032 Uiso calc R 1 1
C C1 0.2219(3) 0.0595(3) -0.0873(5) 0.0222(9) Uani d . 1 1
C C2 0.2538(4) 0.2409(3) -0.0848(6) 0.0315(11) Uani d . 1 1
H H2 0.2886 0.3104 -0.0940 0.038 Uiso calc R 1 1
C C3 0.1460(4) 0.2200(3) -0.0360(5) 0.0296(10) Uani d . 1 1
H H3 0.0933 0.2736 -0.0054 0.036 Uiso calc R 1 1
C C4 0.4149(4) 0.1189(3) -0.1822(5) 0.0316(10) Uani d . 1 1
H H4 0.4311 0.0471 -0.2160 0.038 Uiso calc R 1 1
C C5 0.4952(4) 0.1947(4) -0.1960(7) 0.0474(14) Uani d . 1 1
H H5A 0.4821 0.2675 -0.1634 0.057 Uiso calc R 1 1
H H5B 0.5658 0.1763 -0.2383 0.057 Uiso calc R 1 1
C C6 0.2332(3) -0.0645(3) -0.0967(5) 0.0227(9) Uani d . 1 1
H H6A 0.2661 -0.0860 -0.1974 0.027 Uiso calc R 1 1
H H6B 0.2847 -0.0924 -0.0021 0.027 Uiso calc R 1 1
P P1 0.19988(10) 0.57233(7) 0.90769(13) 0.0244(3) Uani d . 1 1
F F1 0.0883(2) 0.51137(19) 0.8082(3) 0.0463(8) Uani d . 1 1
F F2 0.2875(2) 0.50369(17) 0.8029(3) 0.0392(7) Uani d . 1 1
F F3 0.1923(3) 0.66853(17) 0.7698(3) 0.0472(8) Uani d . 1 1
F F4 0.3113(2) 0.6338(2) 1.0077(3) 0.0531(8) Uani d . 1 1
F F5 0.1112(2) 0.64221(17) 1.0131(3) 0.0396(7) Uani d . 1 1
F F6 0.2065(2) 0.47717(17) 1.0447(3) 0.0365(7) Uani d . 1 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
N1 Cu1 N1 . 3 180.00(13)
N1 Cu1 N3 . . 82.53(13)
N1 Cu1 N3 3 . 97.47(13)
N1 Cu1 N3 . 3 97.47(13)
N1 Cu1 N3 3 3 82.53(13)
N3 Cu1 N3 . 3 180.0
C1 N1 C3 . . 106.1(3)
C1 N1 Cu1 . . 114.2(2)
C3 N1 Cu1 . . 139.7(3)
C1 N2 C2 . . 105.9(3)
C1 N2 C4 . . 127.2(3)
C2 N2 C4 . . 126.8(3)
C6 N3 Cu1 . . 112.4(2)
C6 N3 H3A . . 109.1
Cu1 N3 H3A . . 109.1
C6 N3 H3B . . 109.1
Cu1 N3 H3B . . 109.1
H3A N3 H3B . . 107.8
N1 C1 N2 . . 111.5(3)
N1 C1 C6 . . 120.8(3)
N2 C1 C6 . . 127.7(3)
C3 C2 N2 . . 106.8(3)
C3 C2 H2 . . 126.6
N2 C2 H2 . . 126.6
C2 C3 N1 . . 109.6(4)
C2 C3 H3 . . 125.2
N1 C3 H3 . . 125.2
C5 C4 N2 . . 124.9(4)
C5 C4 H4 . . 117.6
N2 C4 H4 . . 117.6
C4 C5 H5A . . 120.0
C4 C5 H5B . . 120.0
H5A C5 H5B . . 120.0
N3 C6 C1 . . 106.0(3)
N3 C6 H6A . . 110.5
C1 C6 H6A . . 110.5
N3 C6 H6B . . 110.5
C1 C6 H6B . . 110.5
H6A C6 H6B . . 108.7
F6 P1 F1 . . 89.70(14)
F6 P1 F4 . . 90.34(15)
F1 P1 F4 . . 179.76(17)
F6 P1 F2 . . 90.94(13)
F1 P1 F2 . . 89.76(15)
F4 P1 F2 . . 90.48(15)
F6 P1 F3 . . 179.61(16)
F1 P1 F3 . . 90.11(15)
F4 P1 F3 . . 89.84(15)
F2 P1 F3 . . 89.41(13)
F6 P1 F5 . . 89.31(13)
F1 P1 F5 . . 90.23(15)
F4 P1 F5 . . 89.53(14)
F2 P1 F5 . . 179.75(14)
F3 P1 F5 . . 90.34(13)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Cu1 N1 . 1.998(3)
Cu1 N1 3 1.998(3)
Cu1 N3 . 2.074(3)
Cu1 N3 3 2.074(3)
N1 C1 . 1.352(5)
N1 C3 . 1.421(4)
N2 C1 . 1.392(5)
N2 C2 . 1.436(5)
N2 C4 . 1.456(5)
N3 C6 . 1.516(5)
N3 H3A . 0.9200
N3 H3B . 0.9200
C1 C6 . 1.531(5)
C2 C3 . 1.375(6)
C2 H2 . 0.9500
C3 H3 . 0.9500
C4 C5 . 1.328(6)
C4 H4 . 0.9500
C5 H5A . 0.9500
C5 H5B . 0.9500
C6 H6A . 0.9900
C6 H6B . 0.9900
P1 F6 . 1.625(2)
P1 F1 . 1.631(3)
P1 F4 . 1.634(3)
P1 F2 . 1.638(3)
P1 F3 . 1.638(3)
P1 F5 . 1.658(3)
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion
N1 Cu1 N1 C1 3 -64.0(4)
N3 Cu1 N1 C1 . -6.8(3)
N3 Cu1 N1 C1 3 173.2(3)
N1 Cu1 N1 C3 3 113.2(6)
N3 Cu1 N1 C3 . 170.4(4)
N3 Cu1 N1 C3 3 -9.6(4)
N1 Cu1 N3 C6 . 16.6(3)
N1 Cu1 N3 C6 3 -163.4(3)
N3 Cu1 N3 C6 3 -41(3)
C3 N1 C1 N2 . -0.9(4)
Cu1 N1 C1 N2 . 177.2(2)
C3 N1 C1 C6 . 177.2(3)
Cu1 N1 C1 C6 . -4.7(5)
C2 N2 C1 N1 . 0.8(4)
C4 N2 C1 N1 . -176.5(4)
C2 N2 C1 C6 . -177.1(4)
C4 N2 C1 C6 . 5.6(6)
C1 N2 C2 C3 . -0.4(4)
C4 N2 C2 C3 . 176.9(4)
N2 C2 C3 N1 . -0.1(5)
C1 N1 C3 C2 . 0.6(5)
Cu1 N1 C3 C2 . -176.8(3)
C1 N2 C4 C5 . -173.1(4)
C2 N2 C4 C5 . 10.1(7)
Cu1 N3 C6 C1 . -21.4(4)
N1 C1 C6 N3 . 17.6(5)
N2 C1 C6 N3 . -164.7(4)
