#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/22/7222267.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_7222267
loop_
_publ_author_name
'Li, Xiu-Yuan'
'Liu, Meng'
'Yue, Ke-Fen'
'Wu, Ya-Pan'
'He, Tian'
'Yan, Ni'
'Wang, Yao-Yu'
_publ_section_title
;
 A series of reaction-controlled coordination polymers constructed from
 bis(imidazole) and tetrafluoroterephthalic acid ligands: syntheses,
 structural diversities, properties
;
_journal_issue                   43
_journal_name_full               CrystEngComm
_journal_page_first              8273
_journal_paper_doi               10.1039/C5CE01423A
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C32 H34 Cd F8 N4 O12'
_chemical_formula_weight         931.03
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_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
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-06-25 deposited with the CCDC.
2015-09-21 downloaded from the CCDC.
;
_cell_angle_alpha                119.054(2)
_cell_angle_beta                 90.297(2)
_cell_angle_gamma                111.767(2)
_cell_formula_units_Z            1
_cell_length_a                   9.2303(13)
_cell_length_b                   11.4497(15)
_cell_length_c                   11.7396(15)
_cell_measurement_reflns_used    1146
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.01
_cell_measurement_theta_min      2.44
_cell_volume                     980.7(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD area-detector'
_diffrn_measurement_method       'φ and ω 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  0.0278
_diffrn_reflns_av_sigmaI/netI    0.0678
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4897
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    0.658
_exptl_absorpt_correction_T_max  0.9136
_exptl_absorpt_correction_T_min  0.8476
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             470
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.564
_refine_diff_density_min         -0.654
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.885
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         3417
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      0.886
_refine_ls_R_factor_all          0.0610
_refine_ls_R_factor_gt           0.0522
_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)+(0.1000P)²+0.1900P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1316
_refine_ls_wR_factor_ref         0.1411
_reflns_number_gt                3000
_reflns_number_total             3417
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce01423a2.cif
_cod_data_source_block           5
_cod_depositor_comments
'Adding full bibliography for 7222263--7222269.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7222267
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
Cd1 Cd 0.0000 0.0000 0.5000 0.0362(2) Uani 1 2 d S
N1 N 0.2199(7) 0.4343(6) 0.1877(5) 0.0667(13) Uani 1 1 d .
N2 N 0.3814(5) 0.6570(5) 0.3396(5) 0.0547(11) Uani 1 1 d .
O1 O -0.0304(5) 0.1808(4) 0.6818(4) 0.0606(10) Uani 1 1 d .
O2 O 0.1668(6) 0.2321(5) 0.8335(4) 0.0917(17) Uani 1 1 d .
O3 O 0.1982(4) 0.1854(4) 0.4915(4) 0.0634(11) Uani 1 1 d .
O4 O 0.0689(5) 0.2452(5) 0.3832(5) 0.0738(13) Uani 1 1 d .
F1 F 0.2860(4) 0.5514(4) 0.9307(3) 0.0763(10) Uani 1 1 d .
F2 F -0.2374(5) 0.2225(4) 0.8808(4) 0.0750(10) Uani 1 1 d .
F3 F 0.3019(4) 0.5514(4) 0.6681(4) 0.0819(11) Uani 1 1 d .
F4 F 0.4105(5) 0.2309(3) 0.2771(4) 0.0822(11) Uani 1 1 d .
C1 C 0.0578(7) 0.2526(6) 0.7960(5) 0.0578(14) Uani 1 1 d .
C2 C 0.0271(7) 0.3805(6) 0.9010(5) 0.0524(13) Uani 1 1 d .
C3 C 0.1434(7) 0.5237(6) 0.9634(5) 0.0540(14) Uani 1 1 d .
C4 C -0.1181(7) 0.3597(6) 0.9379(5) 0.0536(14) Uani 1 1 d .
C5 C 0.1898(6) 0.2596(6) 0.4444(5) 0.0493(13) Uani 1 1 d .
C6 C 0.3479(6) 0.3858(5) 0.4714(5) 0.0465(12) Uani 1 1 d .
C7 C 0.4525(7) 0.3652(5) 0.3887(5) 0.0527(13) Uani 1 1 d .
C8 C 0.3983(6) 0.5243(6) 0.5841(5) 0.0495(12) Uani 1 1 d .
C9 C 0.1040(9) 0.5639(8) 0.3753(8) 0.084(2) Uani 1 1 d .
H9A H 0.0112 0.4707 0.3300 0.126 Uiso 1 1 calc R
H9B H 0.0771 0.6387 0.3786 0.126 Uiso 1 1 calc R
H9C H 0.1398 0.5897 0.4648 0.126 Uiso 1 1 calc R
C10 C 0.2334(7) 0.5525(7) 0.3023(6) 0.0598(15) Uani 1 1 d .
C11 C 0.3635(9) 0.4659(8) 0.1513(7) 0.0725(17) Uani 1 1 d .
H11 H 0.3867 0.4019 0.0750 0.087 Uiso 1 1 calc R
C12 C 0.4644(8) 0.6038(7) 0.2437(6) 0.0674(16) Uani 1 1 d .
H12 H 0.5698 0.6544 0.2438 0.081 Uiso 1 1 calc R
C13 C 0.4486(8) 0.8061(6) 0.4617(6) 0.0627(15) Uani 1 1 d .
H13A H 0.5560 0.8296 0.5006 0.075 Uiso 1 1 calc R
H13B H 0.3838 0.8059 0.5264 0.075 Uiso 1 1 calc R
C14 C 0.4555(6) 0.9234(6) 0.4358(5) 0.0518(13) Uani 1 1 d .
H14A H 0.3477 0.9080 0.4075 0.062 Uiso 1 1 calc R
H14B H 0.5109 0.9181 0.3646 0.062 Uiso 1 1 calc R
C15 C 0.693(2) 0.058(3) 0.0980(19) 0.267(11) Uani 1 1 d D
H15A H 0.7221 0.1069 0.1938 0.400 Uiso 1 1 calc R
H15B H 0.6153 -0.0423 0.0617 0.400 Uiso 1 1 calc R
H15C H 0.6492 0.1084 0.0739 0.400 Uiso 1 1 calc R
C16 C 0.839(2) 0.057(2) 0.0432(14) 0.231(9) Uani 1 1 d D
H16A H 0.8617 -0.0220 0.0368 0.277 Uiso 1 1 calc R
H16B H 0.8226 0.0419 -0.0456 0.277 Uiso 1 1 calc R
O1W O 0.1780(4) -0.0084(4) 0.6321(4) 0.0511(9) Uani 1 1 d D
H1WA H 0.2262 0.0483 0.7126 0.077 Uiso 1 1 d RD
H1WB H 0.1224 -0.0950 0.6105 0.077 Uiso 1 1 d RD
O5 O 0.9638(11) 0.1892(9) 0.1268(10) 0.170(4) Uani 1 1 d D
H5 H 1.011(17) 0.188(19) 0.186(13) 0.255 Uiso 1 1 d 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'
Cd Cd -0.8075 1.2024 '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'
F F 0.0171 0.0103 '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
O1 Cd1 O1 180.000(1) 2_556 .
O1 Cd1 O3 94.07(16) 2_556 .
O1 Cd1 O3 85.93(16) . .
O1 Cd1 O3 85.93(16) 2_556 2_556
O1 Cd1 O3 94.07(16) . 2_556
O3 Cd1 O3 180.00(19) . 2_556
O1 Cd1 O1W 91.07(13) 2_556 2_556
O1 Cd1 O1W 88.93(13) . 2_556
O3 Cd1 O1W 87.85(13) . 2_556
O3 Cd1 O1W 92.15(13) 2_556 2_556
O1 Cd1 O1W 88.93(13) 2_556 .
O1 Cd1 O1W 91.07(13) . .
O3 Cd1 O1W 92.15(13) . .
O3 Cd1 O1W 87.85(13) 2_556 .
O1W Cd1 O1W 180.000(1) 2_556 .
C10 N1 C11 108.2(5) . .
C10 N2 C12 108.5(5) . .
C10 N2 C13 126.7(5) . .
C12 N2 C13 124.8(5) . .
C1 O1 Cd1 124.4(3) . .
C5 O3 Cd1 130.1(3) . .
O2 C1 O1 127.9(5) . .
O2 C1 C2 116.4(5) . .
O1 C1 C2 115.7(5) . .
C3 C2 C4 116.8(5) . .
C3 C2 C1 121.2(5) . .
C4 C2 C1 122.0(5) . .
F1 C3 C2 119.7(5) . .
F1 C3 C4 118.8(5) . 2_567
C2 C3 C4 121.5(5) . 2_567
F2 C4 C3 118.3(5) . 2_567
F2 C4 C2 120.0(5) . .
C3 C4 C2 121.6(5) 2_567 .
O4 C5 O3 127.8(5) . .
O4 C5 C6 117.6(4) . .
O3 C5 C6 114.6(5) . .
C8 C6 C7 116.5(5) . .
C8 C6 C5 121.8(5) . .
C7 C6 C5 121.6(5) . .
F4 C7 C6 119.2(5) . .
F4 C7 C8 118.0(5) . 2_666
C6 C7 C8 122.8(5) . 2_666
F3 C8 C6 119.3(5) . .
F3 C8 C7 119.9(5) . 2_666
C6 C8 C7 120.7(5) . 2_666
C10 C9 H9A 109.5 . .
C10 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C10 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
N2 C10 N1 108.5(5) . .
N2 C10 C9 126.3(6) . .
N1 C10 C9 125.2(6) . .
C12 C11 N1 108.3(6) . .
C12 C11 H11 125.8 . .
N1 C11 H11 125.8 . .
C11 C12 N2 106.5(6) . .
C11 C12 H12 126.8 . .
N2 C12 H12 126.8 . .
N2 C13 C14 113.1(5) . .
N2 C13 H13A 109.0 . .
C14 C13 H13A 109.0 . .
N2 C13 H13B 109.0 . .
C14 C13 H13B 109.0 . .
H13A C13 H13B 107.8 . .
C13 C14 C14 109.7(6) . 2_676
C13 C14 H14A 109.7 . .
C14 C14 H14A 109.7 2_676 .
C13 C14 H14B 109.7 . .
C14 C14 H14B 109.7 2_676 .
H14A C14 H14B 108.2 . .
C16 C15 H15A 109.5 . .
C16 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C16 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
O5 C16 C15 108.0(15) . .
O5 C16 H16A 110.1 . .
C15 C16 H16A 110.1 . .
O5 C16 H16B 110.1 . .
C15 C16 H16B 110.1 . .
H16A C16 H16B 108.4 . .
Cd1 O1W H1WA 132.3 . .
Cd1 O1W H1WB 95.6 . .
H1WA O1W H1WB 114.4 . .
C16 O5 H5 112(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O1 2.251(3) 2_556
Cd1 O1 2.251(3) .
Cd1 O3 2.278(3) .
Cd1 O3 2.278(3) 2_556
Cd1 O1W 2.312(3) 2_556
Cd1 O1W 2.312(3) .
N1 C10 1.327(8) .
N1 C11 1.367(9) .
N2 C10 1.327(7) .
N2 C12 1.383(7) .
N2 C13 1.477(7) .
O1 C1 1.248(6) .
O2 C1 1.237(7) .
O3 C5 1.239(6) .
O4 C5 1.237(6) .
F1 C3 1.339(6) .
F2 C4 1.347(6) .
F3 C8 1.333(6) .
F4 C7 1.352(6) .
C1 C2 1.517(7) .
C2 C3 1.378(8) .
C2 C4 1.382(8) .
C3 C4 1.383(7) 2_567
C4 C3 1.383(7) 2_567
C5 C6 1.519(7) .
C6 C8 1.375(7) .
C6 C7 1.373(7) .
C7 C8 1.382(7) 2_666
C8 C7 1.382(7) 2_666
C9 C10 1.482(9) .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C11 C12 1.332(9) .
C11 H11 0.9300 .
C12 H12 0.9300 .
C13 C14 1.494(8) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 C14 1.540(10) 2_676
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 C16 1.498(9) .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C16 O5 1.351(17) .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
O1W H1WA 0.8356 .
O1W H1WB 0.8298 .
O5 H5 0.822(10) .
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O3 Cd1 O1 C1 -79.3(5) . .
O3 Cd1 O1 C1 100.7(5) 2_556 .
O1W Cd1 O1 C1 -167.3(5) 2_556 .
O1W Cd1 O1 C1 12.7(5) . .
O1 Cd1 O3 C5 97.9(5) 2_556 .
O1 Cd1 O3 C5 -82.1(5) . .
O1W Cd1 O3 C5 7.0(5) 2_556 .
O1W Cd1 O3 C5 -173.0(5) . .
Cd1 O1 C1 O2 -6.2(10) . .
Cd1 O1 C1 C2 173.6(4) . .
O2 C1 C2 C3 61.7(8) . .
O1 C1 C2 C3 -118.2(6) . .
O2 C1 C2 C4 -118.8(7) . .
O1 C1 C2 C4 61.3(8) . .
C4 C2 C3 F1 -179.1(5) . .
C1 C2 C3 F1 0.4(8) . .
C4 C2 C3 C4 2.5(9) . 2_567
C1 C2 C3 C4 -177.9(5) . 2_567
C3 C2 C4 F2 180.0(5) . .
C1 C2 C4 F2 0.5(8) . .
C3 C2 C4 C3 -2.5(9) . 2_567
C1 C2 C4 C3 177.9(5) . 2_567
Cd1 O3 C5 O4 -4.0(10) . .
Cd1 O3 C5 C6 173.5(3) . .
O4 C5 C6 C8 88.4(7) . .
O3 C5 C6 C8 -89.3(7) . .
O4 C5 C6 C7 -95.8(7) . .
O3 C5 C6 C7 86.4(7) . .
C8 C6 C7 F4 179.2(5) . .
C5 C6 C7 F4 3.2(8) . .
C8 C6 C7 C8 0.5(9) . 2_666
C5 C6 C7 C8 -175.5(5) . 2_666
C7 C6 C8 F3 179.8(5) . .
C5 C6 C8 F3 -4.2(8) . .
C7 C6 C8 C7 -0.5(9) . 2_666
C5 C6 C8 C7 175.5(5) . 2_666
C12 N2 C10 N1 1.0(7) . .
C13 N2 C10 N1 -179.5(5) . .
C12 N2 C10 C9 -179.2(6) . .
C13 N2 C10 C9 0.3(10) . .
C11 N1 C10 N2 -0.5(7) . .
C11 N1 C10 C9 179.7(6) . .
C10 N1 C11 C12 -0.2(7) . .
N1 C11 C12 N2 0.8(7) . .
C10 N2 C12 C11 -1.2(7) . .
C13 N2 C12 C11 179.3(5) . .
C10 N2 C13 C14 -101.0(7) . .
C12 N2 C13 C14 78.4(7) . .
N2 C13 C14 C14 -173.5(5) . 2_676
