#------------------------------------------------------------------------------
#$Date: 2021-03-23 11:24:22 +0200 (Tue, 23 Mar 2021) $
#$Revision: 263252 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/12/1561208.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_1561208
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         'C18 H14 Cu0.50 F2 N4 O2, H2 O'
_chemical_formula_sum            'C18 H16 Cu0.5 F2 N4 O3'
_chemical_formula_weight         406.12
_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                109.478(7)
_cell_angle_beta                 103.355(4)
_cell_angle_gamma                92.462(4)
_cell_formula_units_Z            2
_cell_length_a                   8.5603(3)
_cell_length_b                   9.6084(7)
_cell_length_c                   11.9756(9)
_cell_measurement_reflns_used    4217
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.54
_cell_measurement_theta_min      2.27
_cell_volume                     895.76(11)
_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 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0214
_diffrn_reflns_av_sigmaI/netI    0.0306
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8058
_diffrn_reflns_theta_full        29.54
_diffrn_reflns_theta_max         29.54
_diffrn_reflns_theta_min         2.27
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.689
_exptl_absorpt_correction_T_max  0.845
_exptl_absorpt_correction_T_min  0.797
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             417
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.956
_refine_diff_density_min         -0.393
_refine_diff_density_rms         0.155
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         4217
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0634
_refine_ls_R_factor_gt           0.0572
_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)+(0.1296P)²+0.3068P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1747
_refine_ls_wR_factor_ref         0.1836
_reflns_number_gt                3742
_reflns_number_total             4217
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2018-258-24.cif
_cod_data_source_block           k-hnsf-28
_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_cell_volume        895.76(10)
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        ' C18 H16 Cu0.50 F2 N4 O3'
_cod_database_code               1561208
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 0.0000 0.5000 0.02916(18) Uani 1 2 d SU . .
F1 F 0.7491(2) 0.0551(2) 0.91009(17) 0.0489(5) Uani 1 1 d . . .
F2 F 0.7929(2) -0.0861(3) 1.07155(19) 0.0511(5) Uani 1 1 d . . .
O1 O 0.4428(3) 0.0640(2) 0.71048(18) 0.0411(5) Uani 1 1 d U . .
O2 O 0.4411(4) 0.2828(3) 0.8540(2) 0.0560(7) Uani 1 1 d . . .
N1 N 0.7156(2) 0.1239(2) 0.5888(2) 0.0310(5) Uani 1 1 d . . .
N2 N 0.9061(3) 0.3016(2) 0.7207(2) 0.0297(4) Uani 1 1 d . . .
C2 C 0.8516(4) 0.1129(4) 0.5473(3) 0.0487(8) Uani 1 1 d . . .
H2 H 0.8614 0.0418 0.4751 0.058 Uiso 1 1 calc R . .
C16 C 0.4768(3) 0.0728(3) 0.9135(2) 0.0316(5) Uani 1 1 d . . .
C4 C 0.9859(3) 0.4348(3) 0.8280(2) 0.0325(5) Uani 1 1 d . . .
H4A H 1.0685 0.4062 0.8837 0.039 Uiso 1 1 calc R . .
H4B H 0.9067 0.4775 0.8712 0.039 Uiso 1 1 calc R . .
C15 C 0.4500(3) 0.1463(3) 0.8163(2) 0.0325(5) Uani 1 1 d . . .
C1 C 0.7529(3) 0.2385(3) 0.6931(3) 0.0312(5) Uani 1 1 d . . .
H1 H 0.6816 0.2714 0.7415 0.037 Uiso 1 1 calc R . .
C17 C 0.6233(3) 0.0266(3) 0.9528(2) 0.0340(6) Uani 1 1 d . . .
C18 C 0.6460(3) -0.0452(3) 1.0363(2) 0.0337(5) Uani 1 1 d . . .
C10 C 1.2306(3) 0.5707(3) 0.8120(3) 0.0363(6) Uani 1 1 d . . .
H10 H 1.2921 0.5148 0.8512 0.044 Uiso 1 1 calc R . .
C5 C 1.0629(3) 0.5505(3) 0.7898(2) 0.0283(5) Uani 1 1 d . . .
C8 C 1.2175(4) 0.7541(3) 0.7174(3) 0.0428(7) Uani 1 1 d . . .
H8 H 1.2684 0.8207 0.6915 0.051 Uiso 1 1 calc R . .
C3 C 0.9704(4) 0.2217(4) 0.6276(4) 0.0543(9) Uani 1 1 d . . .
H3 H 1.0750 0.2389 0.6209 0.065 Uiso 1 1 calc R . .
C7 C 1.0514(4) 0.7372(4) 0.6961(3) 0.0416(7) Uani 1 1 d . . .
H7 H 0.9914 0.7939 0.6569 0.050 Uiso 1 1 calc R . .
C9 C 1.3078(4) 0.6728(4) 0.7766(3) 0.0421(7) Uani 1 1 d . . .
H9 H 1.4201 0.6860 0.7931 0.050 Uiso 1 1 calc R . .
C6 C 0.9710(3) 0.6365(3) 0.7322(3) 0.0333(5) Uani 1 1 d . . .
O3 O 0.6527(3) 0.5546(3) 0.9272(2) 0.0533(6) Uani 1 1 d G . .
H3A H 0.5977 0.4693 0.9026 0.080 Uiso 1 1 d G . .
H3B H 0.6228 0.6135 0.9868 0.080 Uiso 1 1 d G . .
N4 N 0.5955(3) 0.8197(2) 0.5214(2) 0.0289(4) Uani 1 1 d . . .
N3 N 0.7074(3) 0.6743(3) 0.6146(2) 0.0345(5) Uani 1 1 d . . .
C11 C 0.7887(4) 0.6225(4) 0.7123(3) 0.0483(8) Uani 1 1 d . . .
H11A H 0.7471 0.5191 0.6918 0.058 Uiso 1 1 calc R . .
H11B H 0.7636 0.6801 0.7881 0.058 Uiso 1 1 calc R . .
C14 C 0.6220(3) 0.6939(3) 0.4350(3) 0.0358(6) Uani 1 1 d . . .
H14 H 0.5963 0.6741 0.3509 0.043 Uiso 1 1 calc R . .
C13 C 0.6916(4) 0.6032(3) 0.4921(3) 0.0419(7) Uani 1 1 d . . .
H13 H 0.7225 0.5109 0.4552 0.050 Uiso 1 1 calc R . .
C12 C 0.6482(3) 0.8034(3) 0.6283(2) 0.0334(6) Uani 1 1 d . . .
H12 H 0.6446 0.8726 0.7032 0.040 Uiso 1 1 calc R . .
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
N1 Cu1 N1 180.0 . 2_656
N1 Cu1 N4 90.25(9) . 2_666
N1 Cu1 N4 89.75(9) 2_656 2_666
N1 Cu1 N4 89.75(9) . 1_545
N1 Cu1 N4 90.25(9) 2_656 1_545
N4 Cu1 N4 180.000(1) 2_666 1_545
N1 Cu1 O1 86.52(9) . .
N1 Cu1 O1 93.48(9) 2_656 .
N4 Cu1 O1 90.87(8) 2_666 .
N4 Cu1 O1 89.13(8) 1_545 .
N1 Cu1 O1 93.48(9) . 2_656
N1 Cu1 O1 86.52(9) 2_656 2_656
N4 Cu1 O1 89.13(8) 2_666 2_656
N4 Cu1 O1 90.87(8) 1_545 2_656
O1 Cu1 O1 180.0 . 2_656
C15 O1 Cu1 154.45(19) . .
C1 N1 C2 105.9(2) . .
C1 N1 Cu1 127.95(18) . .
C2 N1 Cu1 126.0(2) . .
C1 N2 C3 106.5(2) . .
C1 N2 C4 126.1(2) . .
C3 N2 C4 127.3(2) . .
C3 C2 N1 109.4(3) . .
C3 C2 H2 125.3 . .
N1 C2 H2 125.3 . .
C17 C16 C18 116.6(2) . 2_657
C17 C16 C15 121.8(2) . .
C18 C16 C15 121.6(3) 2_657 .
N2 C4 C5 111.3(2) . .
N2 C4 H4A 109.4 . .
C5 C4 H4A 109.4 . .
N2 C4 H4B 109.4 . .
C5 C4 H4B 109.4 . .
H4A C4 H4B 108.0 . .
O1 C15 O2 127.8(3) . .
O1 C15 C16 116.1(2) . .
O2 C15 C16 116.1(2) . .
N1 C1 N2 111.6(2) . .
N1 C1 H1 124.2 . .
N2 C1 H1 124.2 . .
F1 C17 C18 118.8(3) . .
F1 C17 C16 119.1(2) . .
C18 C17 C16 122.0(2) . .
F2 C18 C17 118.9(2) . .
F2 C18 C16 119.7(2) . 2_657
C17 C18 C16 121.4(3) . 2_657
C9 C10 C5 121.2(3) . .
C9 C10 H10 119.4 . .
C5 C10 H10 119.4 . .
C10 C5 C6 119.1(2) . .
C10 C5 C4 118.6(2) . .
C6 C5 C4 122.3(2) . .
C9 C8 C7 120.0(3) . .
C9 C8 H8 120.0 . .
C7 C8 H8 120.0 . .
C2 C3 N2 106.6(3) . .
C2 C3 H3 126.7 . .
N2 C3 H3 126.7 . .
C8 C7 C6 121.4(3) . .
C8 C7 H7 119.3 . .
C6 C7 H7 119.3 . .
C8 C9 C10 119.7(3) . .
C8 C9 H9 120.2 . .
C10 C9 H9 120.2 . .
C7 C6 C5 118.6(3) . .
C7 C6 C11 121.0(2) . .
C5 C6 C11 120.4(2) . .
H3A O3 H3B 109.5 . .
C12 N4 C14 106.2(2) . .
C12 N4 Cu1 124.19(18) . 1_565
C14 N4 Cu1 129.59(18) . 1_565
C12 N3 C13 107.5(2) . .
C12 N3 C11 126.8(3) . .
C13 N3 C11 125.4(3) . .
N3 C11 C6 112.6(2) . .
N3 C11 H11A 109.1 . .
C6 C11 H11A 109.1 . .
N3 C11 H11B 109.1 . .
C6 C11 H11B 109.1 . .
H11A C11 H11B 107.8 . .
C13 C14 N4 108.9(2) . .
C13 C14 H14 125.6 . .
N4 C14 H14 125.6 . .
C14 C13 N3 106.4(2) . .
C14 C13 H13 126.8 . .
N3 C13 H13 126.8 . .
N4 C12 N3 110.9(2) . .
N4 C12 H12 124.5 . .
N3 C12 H12 124.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N1 2.003(2) .
Cu1 N1 2.003(2) 2_656
Cu1 N4 2.014(2) 2_666
Cu1 N4 2.014(2) 1_545
Cu1 O1 2.556(2) .
Cu1 O1 2.556(2) 2_656
F1 C17 1.349(3) .
F2 C18 1.349(3) .
O1 C15 1.235(3) .
O2 C15 1.249(4) .
N1 C1 1.321(4) .
N1 C2 1.362(4) .
N2 C1 1.339(3) .
N2 C3 1.373(4) .
N2 C4 1.476(3) .
C2 C3 1.356(5) .
C2 H2 0.9300 .
C16 C17 1.380(4) .
C16 C18 1.383(4) 2_657
C16 C15 1.531(3) .
C4 C5 1.515(4) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C1 H1 0.9300 .
C17 C18 1.377(4) .
C18 C16 1.383(4) 2_657
C10 C9 1.390(4) .
C10 C5 1.391(4) .
C10 H10 0.9300 .
C5 C6 1.401(3) .
C8 C9 1.370(5) .
C8 C7 1.378(4) .
C8 H8 0.9300 .
C3 H3 0.9300 .
C7 C6 1.398(4) .
C7 H7 0.9300 .
C9 H9 0.9300 .
C6 C11 1.516(4) .
O3 H3A 0.8500 .
O3 H3B 0.8498 .
N4 C12 1.319(3) .
N4 C14 1.372(3) .
N4 Cu1 2.014(2) 1_565
N3 C12 1.333(3) .
N3 C13 1.367(4) .
N3 C11 1.464(3) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C14 C13 1.355(4) .
C14 H14 0.9300 .
C13 H13 0.9300 .
C12 H12 0.9300 .
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
O3 H3A O2 0.85 2.02 2.864(4) 171.4 .
O3 H3B O2 0.85 2.05 2.881(3) 167.0 2_667
