#------------------------------------------------------------------------------
#$Date: 2021-03-23 11:24:22 +0200 (Tue, 23 Mar 2021) $
#$Revision: 263252 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/12/1561211.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_1561211
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         'C20 H30 Cu N8 O2, C8 F4 O4'
_chemical_formula_sum            'C28 H30 Cu F4 N8 O6'
_chemical_formula_weight         714.14
_space_group_IT_number           70
_space_group_name_Hall           '-F 2uv 2vw'
_space_group_name_H-M_alt        'F d d d :2'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-F 2uv 2vw'
_symmetry_space_group_name_H-M   'F d d d :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   19.0611(9)
_cell_length_b                   23.7425(11)
_cell_length_c                   27.1964(11)
_cell_measurement_reflns_used    2717
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.28
_cell_volume                     12308.0(10)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0230
_diffrn_reflns_av_sigmaI/netI    0.0214
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            9321
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.28
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.790
_exptl_absorpt_correction_T_max  0.842
_exptl_absorpt_correction_T_min  0.812
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5872
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         2.105
_refine_diff_density_min         -1.083
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     222
_refine_ls_number_reflns         2717
_refine_ls_number_restraints     174
_refine_ls_restrained_S_all      1.132
_refine_ls_R_factor_all          0.0803
_refine_ls_R_factor_gt           0.0643
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1080P)²+110.2041P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1919
_refine_ls_wR_factor_ref         0.2100
_reflns_number_gt                2052
_reflns_number_total             2717
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2018-258-24.cif
_cod_data_source_block           l-hnsf-10
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Orthorhombic' was changed
to 'orthorhombic' 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        12307.9(9)
_cod_original_sg_symbol_Hall     -F2uv2vw
_cod_original_sg_symbol_H-M      Fddd
_cod_database_code               1561211
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/4, -y+1/4, z'
'x, -y+1/4, -z+1/4'
'-x+1/4, y, -z+1/4'
'x, y+1/2, z+1/2'
'-x+1/4, -y+3/4, z+1/2'
'x, -y+3/4, -z+3/4'
'-x+1/4, y+1/2, -z+3/4'
'x+1/2, y, z+1/2'
'-x+3/4, -y+1/4, z+1/2'
'x+1/2, -y+1/4, -z+3/4'
'-x+3/4, y, -z+3/4'
'x+1/2, y+1/2, z'
'-x+3/4, -y+3/4, z'
'x+1/2, -y+3/4, -z+1/4'
'-x+3/4, y+1/2, -z+1/4'
'-x, -y, -z'
'x-1/4, y-1/4, -z'
'-x, y-1/4, z-1/4'
'x-1/4, -y, z-1/4'
'-x, -y+1/2, -z+1/2'
'x-1/4, y+1/4, -z+1/2'
'-x, y+1/4, z+1/4'
'x-1/4, -y+1/2, z+1/4'
'-x+1/2, -y, -z+1/2'
'x+1/4, y-1/4, -z+1/2'
'-x+1/2, y-1/4, z+1/4'
'x+1/4, -y, z+1/4'
'-x+1/2, -y+1/2, -z'
'x+1/4, y+1/4, -z'
'-x+1/2, y+1/4, z-1/4'
'x+1/4, -y+1/2, z-1/4'
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 0.62429(4) 0.3750 0.3750 0.0347(3) Uani 1 2 d S . .
F1 F 0.76141(19) 0.67658(14) 0.40959(17) 0.0876(14) Uani 1 1 d . . .
F2 F 0.76253(16) 0.56673(13) 0.41038(15) 0.0710(11) Uani 1 1 d . . .
C1 C 0.6660(3) 0.48313(19) 0.3275(2) 0.0445(11) Uani 1 1 d U . .
H1 H 0.6976 0.4911 0.3526 0.053 Uiso 1 1 calc R . .
C2 C 0.6068(3) 0.4901(2) 0.2596(2) 0.0539(13) Uani 1 1 d U . .
H2 H 0.5896 0.5027 0.2296 0.065 Uiso 1 1 calc R . .
C3 C 0.5874(3) 0.4434(2) 0.28431(19) 0.0484(12) Uani 1 1 d U . .
H3 H 0.5535 0.4179 0.2738 0.058 Uiso 1 1 calc R . .
C4 C 0.6959(3) 0.5673(2) 0.2776(3) 0.0638(14) Uani 1 1 d U . .
H4B H 0.7400 0.5663 0.2954 0.077 Uiso 1 1 calc R . .
H4A H 0.7068 0.5683 0.2428 0.077 Uiso 1 1 calc R . .
C5 C 0.6600(4) 0.6176(3) 0.2901(4) 0.100(2) Uani 1 1 d U . .
H5B H 0.6753 0.6255 0.3234 0.121 Uiso 1 1 calc R . .
H5A H 0.6821 0.6462 0.2698 0.121 Uiso 1 1 calc R . .
C6 C 0.5918(2) 0.47311(18) 0.44131(17) 0.0376(10) Uani 1 1 d U . .
H6 H 0.5543 0.4851 0.4222 0.045 Uiso 1 1 calc R . .
C7 C 0.6802(3) 0.4267(2) 0.46799(19) 0.0491(12) Uani 1 1 d U . .
H7 H 0.7156 0.3999 0.4702 0.059 Uiso 1 1 calc R . .
C8 C 0.6699(3) 0.4691(2) 0.50034(19) 0.0488(12) Uani 1 1 d U . .
H8 H 0.6957 0.4767 0.5286 0.059 Uiso 1 1 calc R . .
C9 C 0.5852(3) 0.55029(19) 0.50437(19) 0.0461(11) Uani 1 1 d U . .
H9B H 0.5723 0.5436 0.5384 0.055 Uiso 1 1 calc R . .
H9A H 0.5435 0.5618 0.4866 0.055 Uiso 1 1 calc R . .
C10 C 0.6397(3) 0.5961(2) 0.5018(3) 0.0671(15) Uani 1 1 d U . .
H10B H 0.6711 0.5922 0.5297 0.081 Uiso 1 1 calc R . .
H10A H 0.6672 0.5910 0.4722 0.081 Uiso 1 1 calc R . .
C11 C 0.8750 0.7477(3) 0.3750 0.0456(16) Uani 1 2 d SU . .
C12 C 0.8750 0.6830(3) 0.3750 0.0388(14) Uani 1 2 d SU . .
C13 C 0.8192(3) 0.6516(2) 0.39160(19) 0.0433(11) Uani 1 1 d U . .
C14 C 0.8192(2) 0.5935(2) 0.39196(19) 0.0401(10) Uani 1 1 d U . .
C15 C 0.8750 0.5624(3) 0.3750 0.0325(13) Uani 1 2 d SU . .
C16 C 0.8750 0.4984(3) 0.3750 0.0354(14) Uani 1 2 d SU . .
N1 N 0.62467(18) 0.43879(16) 0.32691(15) 0.0352(9) Uani 1 1 d . . .
N2 N 0.6572(2) 0.51509(16) 0.28809(16) 0.0458(10) Uani 1 1 d . . .
N3 N 0.6309(2) 0.42901(16) 0.43147(14) 0.0383(9) Uani 1 1 d . . .
N4 N 0.6134(2) 0.49856(17) 0.48281(14) 0.0386(9) Uani 1 1 d . . .
O1 O 0.4959(3) 0.3750 0.3750 0.0566(15) Uani 1 2 d SG . .
H1A H 0.4640 0.4000 0.3731 0.085 Uiso 0.50 1 d PG . .
O2 O 0.7620(3) 0.3750 0.3750 0.0689(19) Uani 1 2 d SG . .
H2A H 0.7874 0.3884 0.3522 0.103 Uiso 0.50 1 d PG . .
O3 O 0.8287(2) 0.47561(15) 0.35000(17) 0.0643(11) Uani 1 1 d . . .
O4 O 0.8183(3) 0.76988(17) 0.36499(16) 0.0693(12) 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 0.0033 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'
Cu Cu 0.3201 1.2651 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 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 179.6(2) 7 .
N1 Cu1 N3 89.04(17) 7 .
N1 Cu1 N3 90.93(17) . .
N1 Cu1 N3 90.93(17) 7 7
N1 Cu1 N3 89.04(17) . 7
N3 Cu1 N3 172.8(2) . 7
N1 C1 N2 112.0(4) . .
N1 C1 H1 124.0 . .
N2 C1 H1 124.0 . .
C3 C2 N2 105.5(5) . .
C3 C2 H2 127.2 . .
N2 C2 H2 127.2 . .
C2 C3 N1 110.2(5) . .
C2 C3 H3 124.9 . .
N1 C3 H3 124.9 . .
C5 C4 N2 115.0(5) . .
C5 C4 H4B 108.5 . .
N2 C4 H4B 108.5 . .
C5 C4 H4A 108.5 . .
N2 C4 H4A 108.5 . .
H4B C4 H4A 107.5 . .
C5 C5 C4 132.8(9) 2_665 .
C5 C5 H5B 104.0 2_665 .
C4 C5 H5B 104.0 . .
C5 C5 H5A 104.0 2_665 .
C4 C5 H5A 104.0 . .
H5B C5 H5A 105.5 . .
N3 C6 N4 110.8(4) . .
N3 C6 H6 124.6 . .
N4 C6 H6 124.6 . .
C8 C7 N3 110.0(4) . .
C8 C7 H7 125.0 . .
N3 C7 H7 125.0 . .
C7 C8 N4 105.6(4) . .
C7 C8 H8 127.2 . .
N4 C8 H8 127.2 . .
N4 C9 C10 109.6(4) . .
N4 C9 H9B 109.8 . .
C10 C9 H9B 109.8 . .
N4 C9 H9A 109.8 . .
C10 C9 H9A 109.8 . .
H9B C9 H9A 108.2 . .
C10 C10 C9 114.2(7) 2_665 .
C10 C10 H10B 108.7 2_665 .
C9 C10 H10B 108.7 . .
C10 C10 H10A 108.7 2_665 .
C9 C10 H10A 108.7 . .
H10B C10 H10A 107.6 . .
O4 C11 O4 129.5(8) . 12_655
O4 C11 C12 115.2(4) . .
O4 C11 C12 115.2(4) 12_655 .
C13 C12 C13 114.4(6) . 12_655
C13 C12 C11 122.8(3) . .
C13 C12 C11 122.8(3) 12_655 .
F1 C13 C12 121.0(5) . .
F1 C13 C14 116.0(4) . .
C12 C13 C14 123.0(4) . .
F2 C14 C15 119.4(4) . .
F2 C14 C13 118.3(4) . .
C15 C14 C13 122.3(4) . .
C14 C15 C14 115.0(6) . 12_655
C14 C15 C16 122.5(3) . .
C14 C15 C16 122.5(3) 12_655 .
O3 C16 O3 128.2(7) . 12_655
O3 C16 C15 115.9(3) . .
O3 C16 C15 115.9(3) 12_655 .
C1 N1 C3 105.0(4) . .
C1 N1 Cu1 126.9(3) . .
C3 N1 Cu1 127.9(3) . .
C1 N2 C2 107.3(4) . .
C1 N2 C4 125.3(5) . .
C2 N2 C4 127.4(5) . .
C6 N3 C7 105.9(4) . .
C6 N3 Cu1 129.1(3) . .
C7 N3 Cu1 125.0(3) . .
C6 N4 C8 107.6(4) . .
C6 N4 C9 126.9(4) . .
C8 N4 C9 125.3(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N1 2.001(4) 7
Cu1 N1 2.001(4) .
Cu1 N3 2.005(4) .
Cu1 N3 2.005(4) 7
F1 C13 1.343(5) .
F2 C14 1.349(5) .
C1 N1 1.314(6) .
C1 N2 1.323(6) .
C1 H1 0.9300 .
C2 C3 1.348(7) .
C2 N2 1.369(7) .
C2 H2 0.9300 .
C3 N1 1.363(6) .
C3 H3 0.9300 .
C4 C5 1.419(9) .
C4 N2 1.470(6) .
C4 H4B 0.9700 .
C4 H4A 0.9700 .
C5 C5 1.379(15) 2_665
C5 H5B 0.9700 .
C5 H5A 0.9700 .
C6 N3 1.312(6) .
C6 N4 1.345(6) .
C6 H6 0.9300 .
C7 C8 1.352(7) .
C7 N3 1.368(6) .
C7 H7 0.9300 .
C8 N4 1.369(6) .
C8 H8 0.9300 .
C9 N4 1.463(6) .
C9 C10 1.505(8) .
C9 H9B 0.9700 .
C9 H9A 0.9700 .
C10 C10 1.481(11) 2_665
C10 H10B 0.9700 .
C10 H10A 0.9700 .
C11 O4 1.233(5) .
C11 O4 1.233(5) 12_655
C11 C12 1.538(10) .
C12 C13 1.375(6) .
C12 C13 1.375(6) 12_655
C13 C14 1.379(7) .
C14 C15 1.375(6) .
C15 C14 1.375(6) 12_655
C15 C16 1.520(9) .
C16 O3 1.238(5) .
C16 O3 1.238(5) 12_655
O1 H1A 0.8501 .
O2 H2A 0.8503 .
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 H1A O4 0.85 2.01 2.792(5) 152.2 2_665
O2 H2A O3 0.85 2.22 2.790(5) 124.9 .
