#------------------------------------------------------------------------------
#$Date: 2021-03-23 11:24:22 +0200 (Tue, 23 Mar 2021) $
#$Revision: 263252 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/12/1561212.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_1561212
loop_
_publ_author_name
'Liu, Kang'
'Sun, Yayong'
'Deng, Liming'
'Cao, Fan'
'Han, Jishu'
'Wang, Lei'
_publ_section_title
;
 Cu(II) coordination polymers constructed by tetrafluoroterephthalic acid
 and varied imidazole-containing ligands: Syntheses, structures and
 properties
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              24
_journal_page_last               31
_journal_paper_doi               10.1016/j.jssc.2017.10.002
_journal_volume                  258
_journal_year                    2018
_chemical_formula_moiety         'C28 H32 Cu N8 O2, C8 F4 O4, 6(H2 O)'
_chemical_formula_sum            'C36 H44 Cu F4 N8 O12'
_chemical_formula_weight         920.34
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
_cell_angle_alpha                91.465(5)
_cell_angle_beta                 94.945(6)
_cell_angle_gamma                108.080(7)
_cell_formula_units_Z            1
_cell_length_a                   8.6873(8)
_cell_length_b                   11.0490(8)
_cell_length_c                   11.3581(7)
_cell_measurement_reflns_used    4807
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.56
_cell_measurement_theta_min      2.48
_cell_volume                     1030.95(14)
_computing_cell_refinement       'Siemens Smart'
_computing_data_collection       'Siemens Smart'
_computing_data_reduction        'Siemens Smart'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0323
_diffrn_reflns_av_sigmaI/netI    0.0659
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8441
_diffrn_reflns_theta_full        29.56
_diffrn_reflns_theta_max         29.56
_diffrn_reflns_theta_min         2.48
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.618
_exptl_absorpt_correction_T_max  0.861
_exptl_absorpt_correction_T_min  0.845
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             477
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.397
_refine_diff_density_min         -0.387
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         4807
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0873
_refine_ls_R_factor_gt           0.0558
_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)+(0.0485P)²+0.5177P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1148
_refine_ls_wR_factor_ref         0.1346
_reflns_number_gt                3414
_reflns_number_total             4807
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2018-258-24.cif
_cod_data_source_block           k-hnsf-27
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

data item '_exptl_crystal_density_meas' value 'none' was changed to
'?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1561212
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.5000 1.0000 0.5000 0.03269(16) Uani 1 2 d S . .
F1 F 0.2714(2) 0.46275(19) 0.60673(18) 0.0548(5) Uani 1 1 d . . .
F2 F 0.1837(2) 0.66311(18) 0.67746(18) 0.0569(5) Uani 1 1 d . . .
C1 C 0.2983(4) 0.7761(3) 0.3455(3) 0.0351(7) Uani 1 1 d . . .
H1 H 0.2308 0.8225 0.3182 0.042 Uiso 1 1 calc R . .
C2 C 0.4040(4) 0.6223(3) 0.3656(3) 0.0414(7) Uani 1 1 d . . .
H2 H 0.4251 0.5452 0.3565 0.050 Uiso 1 1 calc R . .
C3 C 0.4875(4) 0.7225(3) 0.4410(3) 0.0406(7) Uani 1 1 d . . .
H3 H 0.5767 0.7253 0.4937 0.049 Uiso 1 1 calc R . .
C4 C 0.1681(4) 0.5830(3) 0.2089(3) 0.0440(8) Uani 1 1 d . . .
H4D H 0.0830 0.6217 0.1923 0.053 Uiso 1 1 calc R . .
H4C H 0.1176 0.4975 0.2336 0.053 Uiso 1 1 calc R . .
C5 C 0.2473(4) 0.5747(3) 0.0973(2) 0.0349(7) Uani 1 1 d . . .
C6 C 0.1929(4) 0.4643(3) 0.0251(3) 0.0438(8) Uani 1 1 d . . .
H6 H 0.1100 0.3949 0.0467 0.053 Uiso 1 1 calc R . .
C7 C 0.2618(4) 0.4567(3) -0.0792(3) 0.0526(9) Uani 1 1 d . . .
H7 H 0.2244 0.3824 -0.1277 0.063 Uiso 1 1 calc R . .
C8 C 0.3845(4) 0.5583(4) -0.1111(3) 0.0510(9) Uani 1 1 d . . .
H8 H 0.4301 0.5522 -0.1813 0.061 Uiso 1 1 calc R . .
C9 C 0.4414(4) 0.6694(3) -0.0404(3) 0.0401(7) Uani 1 1 d . . .
C10 C 0.3725(4) 0.6775(3) 0.0635(2) 0.0373(7) Uani 1 1 d . . .
H10 H 0.4100 0.7523 0.1115 0.045 Uiso 1 1 calc R . .
C11 C 0.5763(4) 0.7815(4) -0.0763(3) 0.0505(9) Uani 1 1 d . . .
H11B H 0.6267 0.8377 -0.0072 0.061 Uiso 1 1 calc R . .
H11A H 0.6587 0.7511 -0.1078 0.061 Uiso 1 1 calc R . .
C12 C 0.5593(4) 0.8715(3) -0.2759(3) 0.0371(7) Uani 1 1 d . . .
H12 H 0.6363 0.8405 -0.3068 0.045 Uiso 1 1 calc R . .
C13 C 0.3811(4) 0.9661(3) -0.2575(3) 0.0443(8) Uani 1 1 d . . .
H13 H 0.3111 1.0137 -0.2741 0.053 Uiso 1 1 calc R . .
C14 C 0.4009(4) 0.9128(3) -0.1534(3) 0.0495(9) Uani 1 1 d . . .
H14 H 0.3473 0.9162 -0.0866 0.059 Uiso 1 1 calc R . .
C15 C 0.0988(4) 0.2824(3) 0.4221(3) 0.0417(8) Uani 1 1 d . . .
C16 C 0.0453(3) 0.3941(3) 0.4631(3) 0.0328(6) Uani 1 1 d . . .
C17 C 0.1351(3) 0.4802(3) 0.5535(3) 0.0352(7) Uani 1 1 d . . .
C18 C 0.0908(3) 0.5834(3) 0.5888(3) 0.0343(7) Uani 1 1 d . . .
N1 N 0.4209(3) 0.8190(2) 0.4282(2) 0.0333(5) Uani 1 1 d . . .
N2 N 0.2829(3) 0.6572(2) 0.3056(2) 0.0336(6) Uani 1 1 d . . .
N3 N 0.5148(3) 0.8534(2) -0.1662(2) 0.0394(6) Uani 1 1 d . . .
N4 N 0.4804(3) 0.9388(2) -0.3344(2) 0.0337(6) Uani 1 1 d . . .
O1 O 0.0251(6) 0.0799(5) 0.1655(6) 0.1271(15) Uani 1 1 d D . .
H1E H 0.038(9) 0.141(4) 0.202(5) 0.153 Uiso 1 1 d D . .
H1D H -0.016(9) 0.123(6) 0.134(6) 0.153 Uiso 1 1 d D . .
O2 O 0.1284(9) 0.8869(9) 0.0596(7) 0.1592(19) Uani 1 1 d D . .
H2C H 0.091(11) 0.940(6) 0.068(9) 0.191 Uiso 1 1 d D . .
H2A H 0.059(9) 0.869(10) 0.100(8) 0.191 Uiso 1 1 d D . .
O3 O 0.7826(3) 0.9974(2) 0.5217(2) 0.0536(6) Uani 1 1 d . . .
H3A H 0.8238 0.9370 0.5265 0.064 Uiso 1 1 d R . .
H3B H 0.8539 1.0647 0.5036 0.064 Uiso 1 1 d R . .
O4 O 0.0930(8) 0.1766(5) 0.7449(5) 0.158(2) Uani 1 1 d D . .
H4B H 0.061(10) 0.130(5) 0.681(3) 0.189 Uiso 1 1 d D . .
H4A H 0.051(10) 0.0820(18) 0.755(7) 0.189 Uiso 1 1 d D . .
O5 O 0.1651(4) 0.2926(2) 0.3305(2) 0.0694(8) Uani 1 1 d . . .
O6 O 0.0749(3) 0.1920(2) 0.4892(3) 0.0634(7) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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'
Cu Cu 0.3200 1.2650 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0170 0.0100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 '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
N4 Cu1 N4 180.000(1) 2_675 1_556
N4 Cu1 N1 88.16(9) 2_675 .
N4 Cu1 N1 91.84(9) 1_556 .
N4 Cu1 N1 91.84(9) 2_675 2_676
N4 Cu1 N1 88.16(9) 1_556 2_676
N1 Cu1 N1 180.000(1) . 2_676
N4 Cu1 O3 92.21(9) 2_675 .
N4 Cu1 O3 87.79(9) 1_556 .
N1 Cu1 O3 91.30(9) . .
N1 Cu1 O3 88.70(9) 2_676 .
N4 Cu1 O3 87.79(9) 2_675 2_676
N4 Cu1 O3 92.21(9) 1_556 2_676
N1 Cu1 O3 88.70(9) . 2_676
N1 Cu1 O3 91.30(9) 2_676 2_676
O3 Cu1 O3 180.000(1) . 2_676
N1 C1 N2 111.5(3) . .
N1 C1 H1 124.2 . .
N2 C1 H1 124.2 . .
C3 C2 N2 106.1(3) . .
C3 C2 H2 126.9 . .
N2 C2 H2 126.9 . .
C2 C3 N1 109.9(3) . .
C2 C3 H3 125.1 . .
N1 C3 H3 125.1 . .
N2 C4 C5 112.8(2) . .
N2 C4 H4D 109.0 . .
C5 C4 H4D 109.0 . .
N2 C4 H4C 109.0 . .
C5 C4 H4C 109.0 . .
H4D C4 H4C 107.8 . .
C6 C5 C10 119.0(3) . .
C6 C5 C4 119.6(3) . .
C10 C5 C4 121.4(3) . .
C5 C6 C7 120.1(3) . .
C5 C6 H6 119.9 . .
C7 C6 H6 119.9 . .
C8 C7 C6 120.2(3) . .
C8 C7 H7 119.9 . .
C6 C7 H7 119.9 . .
C7 C8 C9 120.7(3) . .
C7 C8 H8 119.6 . .
C9 C8 H8 119.6 . .
C8 C9 C10 119.2(3) . .
C8 C9 C11 120.6(3) . .
C10 C9 C11 120.3(3) . .
C9 C10 C5 120.8(3) . .
C9 C10 H10 119.6 . .
C5 C10 H10 119.6 . .
N3 C11 C9 111.5(3) . .
N3 C11 H11B 109.3 . .
C9 C11 H11B 109.3 . .
N3 C11 H11A 109.3 . .
C9 C11 H11A 109.3 . .
H11B C11 H11A 108.0 . .
N4 C12 N3 111.4(3) . .
N4 C12 H12 124.3 . .
N3 C12 H12 124.3 . .
C14 C13 N4 109.2(3) . .
C14 C13 H13 125.4 . .
N4 C13 H13 125.4 . .
C13 C14 N3 106.3(3) . .
C13 C14 H14 126.8 . .
N3 C14 H14 126.8 . .
O5 C15 O6 127.3(3) . .
O5 C15 C16 117.2(3) . .
O6 C15 C16 115.5(3) . .
C18 C16 C17 116.6(3) 2_566 .
C18 C16 C15 122.1(3) 2_566 .
C17 C16 C15 121.2(3) . .
F1 C17 C18 119.4(3) . .
F1 C17 C16 118.9(3) . .
C18 C17 C16 121.7(3) . .
F2 C18 C16 119.8(3) . 2_566
F2 C18 C17 118.6(3) . .
C16 C18 C17 121.6(3) 2_566 .
C1 N1 C3 105.4(2) . .
C1 N1 Cu1 124.1(2) . .
C3 N1 Cu1 130.1(2) . .
C1 N2 C2 107.1(2) . .
C1 N2 C4 126.7(3) . .
C2 N2 C4 126.1(3) . .
C12 N3 C14 107.3(3) . .
C12 N3 C11 126.4(3) . .
C14 N3 C11 126.3(3) . .
C12 N4 C13 105.8(2) . .
C12 N4 Cu1 129.5(2) . 1_554
C13 N4 Cu1 124.7(2) . 1_554
H1E O1 H1D 68.4(12) . .
H2C O2 H2A 67.0(12) . .
Cu1 O3 H3A 132.4 . .
Cu1 O3 H3B 115.9 . .
H3A O3 H3B 109.5 . .
H4B O4 H4A 64.6(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N4 2.018(2) 2_675
Cu1 N4 2.018(2) 1_556
Cu1 N1 2.025(2) .
Cu1 N1 2.025(2) 2_676
Cu1 O3 2.456(2) .
Cu1 O3 2.456(2) 2_676
F1 C17 1.353(3) .
F2 C18 1.347(3) .
C1 N1 1.317(4) .
C1 N2 1.342(4) .
C1 H1 0.9300 .
C2 C3 1.354(4) .
C2 N2 1.365(4) .
C2 H2 0.9300 .
C3 N1 1.367(4) .
C3 H3 0.9300 .
C4 N2 1.459(4) .
C4 C5 1.508(4) .
C4 H4D 0.9700 .
C4 H4C 0.9700 .
C5 C6 1.381(4) .
C5 C10 1.395(4) .
C6 C7 1.384(5) .
C6 H6 0.9300 .
C7 C8 1.368(5) .
C7 H7 0.9300 .
C8 C9 1.380(5) .
C8 H8 0.9300 .
C9 C10 1.381(4) .
C9 C11 1.510(4) .
C10 H10 0.9300 .
C11 N3 1.473(4) .
C11 H11B 0.9700 .
C11 H11A 0.9700 .
C12 N4 1.313(4) .
C12 N3 1.338(3) .
C12 H12 0.9300 .
C13 C14 1.356(4) .
C13 N4 1.370(4) .
C13 H13 0.9300 .
C14 N3 1.362(4) .
C14 H14 0.9300 .
C15 O5 1.223(4) .
C15 O6 1.249(4) .
C15 C16 1.524(4) .
C16 C18 1.370(4) 2_566
C16 C17 1.385(4) .
C17 C18 1.373(4) .
C18 C16 1.370(4) 2_566
N4 Cu1 2.018(2) 1_554
O1 H1E 0.758(10) .
O1 H1D 0.762(10) .
O2 H2C 0.763(10) .
O2 H2A 0.767(10) .
O3 H3A 0.8497 .
O3 H3B 0.8499 .
O4 H4B 0.851(10) .
O4 H4A 1.007(10) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1E O5 0.758(10) 2.14(3) 2.851(6) 155(8) .
O1 H1D O2 0.762(10) 2.31(6) 2.866(10) 131(7) 2_565
O2 H2C O1 0.763(10) 2.12(5) 2.836(7) 156(11) 1_565
O2 H2A O4 0.767(10) 2.27(3) 3.016(10) 166(11) 2_566
O3 H3A O6 0.85 1.91 2.748(3) 170.3 2_666
O3 H3B O6 0.85 2.02 2.832(3) 159.5 1_665
O4 H4B O6 0.851(10) 2.30(5) 2.907(7) 129(6) .
O4 H4A O1 1.007(10) 1.98(3) 2.940(8) 159(7) 2_556
