#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/22/7222266.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_7222266
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 Co F8 N4 O12'
_chemical_formula_weight         877.56
_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                116.906(5)
_cell_angle_beta                 113.912(4)
_cell_angle_gamma                92.898(6)
_cell_formula_units_Z            1
_cell_length_a                   9.437(2)
_cell_length_b                   11.304(4)
_cell_length_c                   11.371(3)
_cell_measurement_reflns_used    861
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.24
_cell_measurement_theta_min      2.46
_cell_volume                     947.3(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0333
_diffrn_reflns_av_sigmaI/netI    0.0797
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4800
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         2.43
_exptl_absorpt_coefficient_mu    0.557
_exptl_absorpt_correction_T_max  0.9412
_exptl_absorpt_correction_T_min  0.8596
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             449
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.389
_refine_diff_density_min         -0.409
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         3324
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0911
_refine_ls_R_factor_gt           0.0760
_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)+(0.0988P)²+1.4070P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1932
_refine_ls_wR_factor_ref         0.2182
_reflns_number_gt                2812
_reflns_number_total             3324
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce01423a2.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 7222263--7222269.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7222266
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
Co1 Co 0.5000 0.5000 0.5000 0.0222(3) Uani 1 2 d S
N1 N 0.7616(6) 0.3380(5) 0.1556(6) 0.0418(12) Uani 1 1 d .
N2 N 0.7027(7) 0.1815(6) -0.0686(6) 0.0522(14) Uani 1 1 d .
O1 O 0.3037(5) 0.3236(4) 0.3291(5) 0.0455(11) Uani 1 1 d .
O2 O 0.4294(6) 0.1604(5) 0.2711(5) 0.0709(17) Uani 1 1 d .
O3 O 0.4880(5) 0.4857(4) 0.6732(5) 0.0430(10) Uani 1 1 d .
O4 O 0.6828(6) 0.3910(5) 0.7486(5) 0.0553(13) Uani 1 1 d .
O5 O 0.2743(13) 0.8749(8) 0.3164(9) 0.114(3) Uani 1 1 d D
H5 H 0.207(14) 0.802(9) 0.281(16) 0.170 Uiso 1 1 d D
O1W O 0.3316(4) 0.6172(4) 0.4994(4) 0.0355(9) Uani 1 1 d D
H1WA H 0.4070 0.6825 0.5789 0.053 Uiso 1 1 d RD
H1WB H 0.3115 0.6253 0.4258 0.053 Uiso 1 1 d RD
F1 F 0.2390(5) 0.0682(4) -0.0516(4) 0.0606(11) Uani 1 1 d .
F2 F -0.0391(5) -0.1190(4) -0.2821(4) 0.0598(11) Uani 1 1 d .
F3 F 0.3082(5) 0.2770(4) 0.7218(4) 0.0631(12) Uani 1 1 d .
F4 F 0.7643(5) 0.6673(4) 1.0565(4) 0.0654(12) Uani 1 1 d .
C1 C 0.3090(7) 0.2027(6) 0.2546(7) 0.0417(15) Uani 1 1 d .
C2 C 0.1467(7) 0.0999(5) 0.1222(7) 0.0378(14) Uani 1 1 d .
C3 C 0.1228(8) 0.0375(6) -0.0222(7) 0.0431(15) Uani 1 1 d .
C4 C -0.0224(7) -0.0612(5) -0.1427(6) 0.0410(15) Uani 1 1 d .
C5 C 0.5741(7) 0.4463(6) 0.7561(6) 0.0347(13) Uani 1 1 d .
C6 C 0.5383(7) 0.4715(6) 0.8840(6) 0.0353(13) Uani 1 1 d .
C7 C 0.4045(7) 0.3887(6) 0.8599(6) 0.0375(13) Uani 1 1 d .
C8 C 0.6323(7) 0.5828(6) 1.0266(6) 0.0376(13) Uani 1 1 d .
C9 C 0.9547(9) 0.3718(9) 0.0638(10) 0.070(2) Uani 1 1 d .
H9A H 1.0502 0.3744 0.1415 0.106 Uiso 1 1 calc R
H9B H 0.9523 0.4647 0.0884 0.106 Uiso 1 1 calc R
H9C H 0.9557 0.3236 -0.0302 0.106 Uiso 1 1 calc R
C10 C 0.8093(8) 0.2990(7) 0.0511(7) 0.0452(15) Uani 1 1 d .
C11 C 0.5809(9) 0.1400(8) -0.0429(9) 0.061(2) Uani 1 1 d .
H11 H 0.4922 0.0614 -0.1083 0.074 Uiso 1 1 calc R
C12 C 0.6222(8) 0.2406(7) 0.0989(8) 0.0503(16) Uani 1 1 d .
H12 H 0.5651 0.2433 0.1499 0.060 Uiso 1 1 calc R
C13 C 0.8467(8) 0.4631(6) 0.3077(7) 0.0444(15) Uani 1 1 d .
H13A H 0.7677 0.4971 0.3381 0.053 Uiso 1 1 calc R
H13B H 0.9035 0.5347 0.3046 0.053 Uiso 1 1 calc R
C14 C 0.9656(7) 0.4366(6) 0.4224(6) 0.0397(14) Uani 1 1 d .
H14A H 0.9120 0.3587 0.4191 0.048 Uiso 1 1 calc R
H14B H 1.0524 0.4134 0.3995 0.048 Uiso 1 1 calc R
C15 C 0.2747(18) 0.9515(12) 0.4515(13) 0.123(5) Uani 1 1 d .
H15A H 0.2695 1.0427 0.4674 0.147 Uiso 1 1 calc R
H15B H 0.3774 0.9636 0.5311 0.147 Uiso 1 1 calc R
C16 C 0.150(2) 0.8975(15) 0.467(2) 0.174(8) Uani 1 1 d .
H16A H 0.0472 0.8839 0.3887 0.262 Uiso 1 1 calc R
H16B H 0.1598 0.9612 0.5632 0.262 Uiso 1 1 calc R
H16C H 0.1585 0.8105 0.4600 0.262 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 0.0033 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'
Co Co 0.3494 0.9721 '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
O1 Co1 O1 180.0(2) 2_666 .
O1 Co1 O3 93.88(18) 2_666 2_666
O1 Co1 O3 86.12(18) . 2_666
O1 Co1 O3 86.12(18) 2_666 .
O1 Co1 O3 93.88(18) . .
O3 Co1 O3 180.000(2) 2_666 .
O1 Co1 O1W 92.34(15) 2_666 .
O1 Co1 O1W 87.66(15) . .
O3 Co1 O1W 90.42(15) 2_666 .
O3 Co1 O1W 89.58(15) . .
O1 Co1 O1W 87.66(15) 2_666 2_666
O1 Co1 O1W 92.34(15) . 2_666
O3 Co1 O1W 89.58(15) 2_666 2_666
O3 Co1 O1W 90.42(15) . 2_666
O1W Co1 O1W 180.000(1) . 2_666
C10 N1 C12 108.5(5) . .
C10 N1 C13 125.7(5) . .
C12 N1 C13 125.8(6) . .
C10 N2 C11 110.6(6) . .
C1 O1 Co1 127.2(4) . .
C5 O3 Co1 130.9(4) . .
C15 O5 H5 99(10) . .
Co1 O1W H1WA 86.6 . .
Co1 O1W H1WB 103.5 . .
H1WA O1W H1WB 112.8 . .
O2 C1 O1 127.8(5) . .
O2 C1 C2 117.0(5) . .
O1 C1 C2 115.0(5) . .
C3 C2 C4 117.4(5) . 2
C3 C2 C1 120.7(6) . .
C4 C2 C1 121.8(5) 2 .
F1 C3 C2 121.1(5) . .
F1 C3 C4 118.0(6) . .
C2 C3 C4 120.9(6) . .
F2 C4 C2 120.0(5) . 2
F2 C4 C3 118.3(6) . .
C2 C4 C3 121.7(6) 2 .
O4 C5 O3 128.8(5) . .
O4 C5 C6 117.2(5) . .
O3 C5 C6 114.0(5) . .
C8 C6 C7 116.6(5) . .
C8 C6 C5 121.3(5) . .
C7 C6 C5 122.0(5) . .
F3 C7 C8 119.2(5) . 2_667
F3 C7 C6 119.1(5) . .
C8 C7 C6 121.6(5) 2_667 .
F4 C8 C6 119.1(5) . .
F4 C8 C7 119.0(5) . 2_667
C6 C8 C7 121.8(5) . 2_667
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 107.6(6) . .
N2 C10 C9 125.1(6) . .
N1 C10 C9 127.3(6) . .
C12 C11 N2 104.1(6) . .
C12 C11 H11 128.0 . .
N2 C11 H11 128.0 . .
N1 C12 C11 109.2(7) . .
N1 C12 H12 125.4 . .
C11 C12 H12 125.4 . .
N1 C13 C14 112.7(5) . .
N1 C13 H13A 109.1 . .
C14 C13 H13A 109.1 . .
N1 C13 H13B 109.1 . .
C14 C13 H13B 109.1 . .
H13A C13 H13B 107.8 . .
C14 C14 C13 110.1(6) 2_766 .
C14 C14 H14A 109.6 2_766 .
C13 C14 H14A 109.6 . .
C14 C14 H14B 109.6 2_766 .
C13 C14 H14B 109.6 . .
H14A C14 H14B 108.2 . .
O5 C15 C16 116.9(13) . .
O5 C15 H15A 108.1 . .
C16 C15 H15A 108.1 . .
O5 C15 H15B 108.1 . .
C16 C15 H15B 108.1 . .
H15A C15 H15B 107.3 . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 2.094(4) 2_666
Co1 O1 2.094(4) .
Co1 O3 2.094(4) 2_666
Co1 O3 2.094(4) .
Co1 O1W 2.120(4) .
Co1 O1W 2.120(4) 2_666
N1 C10 1.338(8) .
N1 C12 1.372(8) .
N1 C13 1.477(7) .
N2 C10 1.322(8) .
N2 C11 1.403(10) .
O1 C1 1.257(7) .
O2 C1 1.232(8) .
O3 C5 1.242(7) .
O4 C5 1.240(7) .
O5 C15 1.379(13) .
O5 H5 0.822(10) .
O1W H1WA 0.8303 .
O1W H1WB 0.8288 .
F1 C3 1.341(7) .
F2 C4 1.346(7) .
F3 C7 1.349(6) .
F4 C8 1.350(7) .
C1 C2 1.526(7) .
C2 C3 1.371(9) .
C2 C4 1.373(9) 2
C3 C4 1.393(8) .
C4 C2 1.373(9) 2
C5 C6 1.531(7) .
C6 C8 1.369(8) .
C6 C7 1.384(8) .
C7 C8 1.374(8) 2_667
C8 C7 1.374(8) 2_667
C9 C10 1.482(10) .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C11 C12 1.354(10) .
C11 H11 0.9300 .
C12 H12 0.9300 .
C13 C14 1.501(8) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 C14 1.509(11) 2_766
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 C16 1.407(17) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
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 Co1 O1 C1 82.5(5) 2_666 .
O3 Co1 O1 C1 -97.5(5) . .
O1W Co1 O1 C1 173.1(5) . .
O1W Co1 O1 C1 -6.9(5) 2_666 .
O1 Co1 O3 C5 -75.6(5) 2_666 .
O1 Co1 O3 C5 104.4(5) . .
O1W Co1 O3 C5 -168.0(5) . .
O1W Co1 O3 C5 12.0(5) 2_666 .
Co1 O1 C1 O2 4.2(11) . .
Co1 O1 C1 C2 -171.5(4) . .
O2 C1 C2 C3 -58.4(8) . .
O1 C1 C2 C3 117.9(7) . .
O2 C1 C2 C4 118.4(7) . 2
O1 C1 C2 C4 -65.4(8) . 2
C4 C2 C3 F1 -179.2(5) 2 .
C1 C2 C3 F1 -2.2(9) . .
C4 C2 C3 C4 0.0(10) 2 .
C1 C2 C3 C4 176.9(5) . .
F1 C3 C4 F2 -0.8(8) . .
C2 C3 C4 F2 179.9(5) . .
F1 C3 C4 C2 179.2(5) . 2
C2 C3 C4 C2 0.0(10) . 2
Co1 O3 C5 O4 -8.1(10) . .
Co1 O3 C5 C6 171.7(4) . .
O4 C5 C6 C8 80.5(7) . .
O3 C5 C6 C8 -99.3(7) . .
O4 C5 C6 C7 -103.7(7) . .
O3 C5 C6 C7 76.5(7) . .
C8 C6 C7 F3 -179.5(5) . .
C5 C6 C7 F3 4.5(8) . .
C8 C6 C7 C8 0.1(10) . 2_667
C5 C6 C7 C8 -175.9(5) . 2_667
C7 C6 C8 F4 -179.9(5) . .
C5 C6 C8 F4 -3.9(9) . .
C7 C6 C8 C7 -0.1(10) . 2_667
C5 C6 C8 C7 175.9(5) . 2_667
C11 N2 C10 N1 -0.6(7) . .
C11 N2 C10 C9 179.3(7) . .
C12 N1 C10 N2 0.7(7) . .
C13 N1 C10 N2 179.3(5) . .
C12 N1 C10 C9 -179.2(7) . .
C13 N1 C10 C9 -0.5(10) . .
C10 N2 C11 C12 0.2(8) . .
C10 N1 C12 C11 -0.5(8) . .
C13 N1 C12 C11 -179.2(6) . .
N2 C11 C12 N1 0.2(8) . .
C10 N1 C13 C14 -91.1(7) . .
C12 N1 C13 C14 87.4(7) . .
N1 C13 C14 C14 -173.7(6) . 2_766
