#------------------------------------------------------------------------------
#$Date: 2022-09-27 11:53:11 +0300 (Tue, 27 Sep 2022) $
#$Revision: 278206 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/58/8105875.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_8105875
loop_
_publ_author_name
'Zhong, Wen-Wu'
'Tang, Qian'
'Liu, Ying-Jie'
'Shi, Lei'
'Feng, Yuan-Jiao'
'Tan, Tao'
_publ_section_title
;
 The crystal structure of tetrakis(imidazole)-copper(I)
 hexafluorophosphate, C12H16CuF6PN8
;
_journal_issue                   5
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              863
_journal_page_last               864
_journal_paper_doi               10.1515/ncrs-2019-0034
_journal_volume                  234
_journal_year                    2019
_chemical_formula_sum            'C12 H16 Cu F6 N8 P'
_chemical_formula_weight         480.84
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 102.336(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.102(2)
_cell_length_b                   9.7902(18)
_cell_length_c                   14.727(3)
_cell_measurement_reflns_used    7774
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      3.14
_cell_volume                     1845.4(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_av_unetI/netI     0.0318
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12617
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.486
_diffrn_reflns_theta_min         3.135
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.345
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.731
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.050
_exptl_transmission_factor_max   0.935
_exptl_transmission_factor_min   0.874
_refine_diff_density_max         0.308
_refine_diff_density_min         -0.537
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     130
_refine_ls_number_reflns         2117
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0291
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0314P)²+2.7723P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0700
_refine_ls_wR_factor_ref         0.0733
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1819
_reflns_number_total             2117
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_ncrs-2019-0034_suppl.cif
_cod_data_source_block           p
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8738 2021-04-28 16:35:53Z antanas 
;
_cod_original_cell_volume        1845.3(6)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               8105875
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.877
_shelx_estimated_absorpt_t_max   0.936
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.7500 0.2500 0.5000 0.01249(11) Uani 1 2 d S . P . .
P1 P 1.0000 0.0000 0.5000 0.01608(17) Uani 1 2 d S U P . .
F1 F 0.91577(9) 0.12743(12) 0.50604(8) 0.0213(3) Uani 1 1 d . U . . .
F2 F 1.10077(9) 0.11204(12) 0.52407(9) 0.0237(3) Uani 1 1 d . . . . .
F3 F 0.98707(9) 0.03018(12) 0.38507(8) 0.0190(3) Uani 1 1 d . U . . .
N1 N 0.76290(13) 0.20315(17) 0.63424(11) 0.0144(3) Uani 1 1 d . . . . .
C1 C 0.83501(16) 0.1270(2) 0.68815(14) 0.0201(4) Uani 1 1 d . . . . .
H1 H 0.8877 0.0769 0.6672 0.024 Uiso 1 1 calc R U . . .
N2 N 0.82319(14) 0.13044(19) 0.77608(12) 0.0234(4) Uani 1 1 d . . . . .
H20 H 0.8623 0.0873 0.8234 0.028 Uiso 1 1 calc R U . . .
C3 C 0.74002(18) 0.2123(2) 0.77962(15) 0.0253(5) Uani 1 1 d . . . . .
H3 H 0.7133 0.2335 0.8331 0.030 Uiso 1 1 calc R U . . .
C2 C 0.70283(16) 0.2577(2) 0.69154(14) 0.0190(4) Uani 1 1 d . . . . .
H2 H 0.6449 0.3172 0.6726 0.023 Uiso 1 1 calc R U . . .
N3 N 0.66010(13) 0.08440(17) 0.46104(12) 0.0167(4) Uani 1 1 d . . . . .
C4 C 0.66951(18) -0.0373(2) 0.50006(16) 0.0264(5) Uani 1 1 d . . . . .
H4 H 0.7231 -0.0617 0.5518 0.032 Uiso 1 1 calc R U . . .
N4 N 0.59424(16) -0.12227(19) 0.45787(14) 0.0288(5) Uani 1 1 d . . . . .
H40 H 0.5863 -0.2080 0.4728 0.035 Uiso 1 1 calc R U . . .
C5 C 0.5324(2) -0.0518(3) 0.38771(19) 0.0353(6) Uani 1 1 d . . . . .
H5 H 0.4722 -0.0850 0.3457 0.042 Uiso 1 1 calc R U . . .
C6 C 0.57341(18) 0.0752(2) 0.38949(17) 0.0316(6) Uani 1 1 d . . . . .
H6 H 0.5466 0.1470 0.3478 0.038 Uiso 1 1 calc R U . . .
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N1 Cu1 N1 180.0 . 7_656
N1 Cu1 N3 91.02(7) . .
N1 Cu1 N3 88.98(7) 7_656 .
N1 Cu1 N3 88.98(7) . 7_656
N1 Cu1 N3 91.02(7) 7_656 7_656
N3 Cu1 N3 180.0 . 7_656
F1 P1 F1 180.0 5_756 .
F1 P1 F3 89.81(6) 5_756 5_756
F1 P1 F3 90.19(6) . 5_756
F1 P1 F3 90.19(6) 5_756 .
F1 P1 F3 89.81(6) . .
F3 P1 F3 180.0 5_756 .
F1 P1 F2 89.97(6) 5_756 5_756
F1 P1 F2 90.03(6) . 5_756
F3 P1 F2 90.18(6) 5_756 5_756
F3 P1 F2 89.82(6) . 5_756
F1 P1 F2 90.03(6) 5_756 .
F1 P1 F2 89.97(6) . .
F3 P1 F2 89.82(6) 5_756 .
F3 P1 F2 90.18(6) . .
F2 P1 F2 180.0 5_756 .
C1 N1 C2 106.15(17) . .
C1 N1 Cu1 128.27(14) . .
C2 N1 Cu1 125.26(13) . .
N1 C1 N2 110.51(19) . .
C1 N2 C3 108.12(18) . .
C2 C3 N2 106.39(19) . .
C3 C2 N1 108.83(19) . .
C4 N3 C6 105.03(18) . .
C4 N3 Cu1 127.55(15) . .
C6 N3 Cu1 127.39(15) . .
N3 C4 N4 111.6(2) . .
C4 N4 C5 107.4(2) . .
C6 C5 N4 106.4(2) . .
C5 C6 N3 109.6(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N1 2.0011(16) .
Cu1 N1 2.0011(16) 7_656
Cu1 N3 2.0140(17) .
Cu1 N3 2.0140(17) 7_656
P1 F1 1.6805(11) 5_756
P1 F1 1.6805(11) .
P1 F3 1.6905(12) 5_756
P1 F3 1.6905(12) .
P1 F2 1.6946(12) 5_756
P1 F2 1.6947(12) .
N1 C1 1.326(3) .
N1 C2 1.378(3) .
C1 N2 1.337(3) .
N2 C3 1.363(3) .
C3 C2 1.359(3) .
N3 C4 1.317(3) .
N3 C6 1.377(3) .
C4 N4 1.337(3) .
N4 C5 1.358(3) .
C5 C6 1.352(3) .
