#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/22/7222263.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_7222263
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            'C20 H20 Co F4 N4 O5'
_chemical_formula_weight         531.33
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           52
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2a 2bc'
_symmetry_space_group_name_H-M   'P n n a'
_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                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.134(2)
_cell_length_b                   13.8355(16)
_cell_length_c                   9.3325(10)
_cell_measurement_reflns_used    1590
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.65
_cell_measurement_theta_min      2.69
_cell_volume                     2341.5(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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0592
_diffrn_reflns_av_sigmaI/netI    0.0464
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            12087
_diffrn_reflns_theta_full        26.38
_diffrn_reflns_theta_max         26.38
_diffrn_reflns_theta_min         2.25
_exptl_absorpt_coefficient_mu    0.803
_exptl_absorpt_correction_T_max  0.8245
_exptl_absorpt_correction_T_min  0.7448
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1084
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.308
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     159
_refine_ls_number_reflns         2400
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0382
_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)+(0.0210P)²+1.5000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0714
_refine_ls_wR_factor_ref         0.0811
_reflns_number_gt                1628
_reflns_number_total             2400
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce01423a2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7222263--7222269.cif.'
_cod_original_sg_symbol_H-M      Pnna
_cod_database_code               7222263
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z'
'-x+1/2, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z'
'x-1/2, -y-1/2, z-1/2'
'-x, y-1/2, z-1/2'
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 0.30252(2) 0.2500 0.2500 0.03056(14) Uani 1 2 d S
N1 N 0.24127(11) 0.17889(15) 0.3939(2) 0.0385(5) Uani 1 1 d .
N2 N 0.16289(12) 0.07460(17) 0.4851(3) 0.0474(6) Uani 1 1 d .
O1 O 0.36146(10) 0.35013(13) 0.3401(2) 0.0474(5) Uani 1 1 d .
O2 O 0.41921(12) 0.25346(16) 0.4932(2) 0.0678(6) Uani 1 1 d .
F1 F 0.36160(9) 0.48751(13) 0.60565(19) 0.0653(5) Uani 1 1 d .
F2 F 0.55705(9) 0.35476(13) 0.3407(2) 0.0682(5) Uani 1 1 d .
C1 C 0.40947(15) 0.3309(2) 0.4347(3) 0.0406(7) Uani 1 1 d .
C2 C 0.45706(14) 0.41724(18) 0.4718(3) 0.0355(6) Uani 1 1 d .
C3 C 0.43088(14) 0.4922(2) 0.5526(3) 0.0407(7) Uani 1 1 d .
C4 C 0.52792(15) 0.4268(2) 0.4209(3) 0.0422(7) Uani 1 1 d .
C5 C 0.16402(17) 0.0896(2) 0.2182(3) 0.0581(9) Uani 1 1 d .
H5A H 0.2015 0.1066 0.1500 0.087 Uiso 1 1 calc R
H5B H 0.1197 0.1249 0.1974 0.087 Uiso 1 1 calc R
H5C H 0.1543 0.0215 0.2124 0.087 Uiso 1 1 calc R
C6 C 0.18945(14) 0.11380(19) 0.3634(3) 0.0386(6) Uani 1 1 d .
C7 C 0.24672(16) 0.1809(2) 0.5411(3) 0.0562(8) Uani 1 1 d .
H7 H 0.2789 0.2197 0.5933 0.067 Uiso 1 1 calc R
C8 C 0.19847(17) 0.1182(3) 0.5972(3) 0.0648(10) Uani 1 1 d .
H8 H 0.1906 0.1065 0.6941 0.078 Uiso 1 1 calc R
C9 C 0.10590(15) -0.0011(2) 0.4961(4) 0.0565(8) Uani 1 1 d .
H9A H 0.1123 -0.0357 0.5856 0.068 Uiso 1 1 calc R
H9B H 0.1123 -0.0469 0.4184 0.068 Uiso 1 1 calc R
C10 C 0.02870(14) 0.0397(2) 0.4900(3) 0.0493(8) Uani 1 1 d .
H10A H 0.0211 0.0711 0.3983 0.059 Uiso 1 1 calc R
H10B H 0.0228 0.0879 0.5646 0.059 Uiso 1 1 calc R
O1W O 0.5121(2) 0.2500 0.7500 0.0935(12) Uani 1 2 d SD
H1 H 0.4817(19) 0.243(4) 0.685(4) 0.140 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'
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'
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'
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 113.19(11) . 4
O1 Co1 N1 104.20(8) . 4
O1 Co1 N1 111.46(8) 4 4
O1 Co1 N1 111.46(8) . .
O1 Co1 N1 104.20(8) 4 .
N1 Co1 N1 112.57(12) 4 .
C6 N1 C7 106.1(2) . .
C6 N1 Co1 125.48(18) . .
C7 N1 Co1 128.27(18) . .
C6 N2 C8 107.4(2) . .
C6 N2 C9 126.5(3) . .
C8 N2 C9 126.1(3) . .
C1 O1 Co1 121.97(17) . .
O2 C1 O1 126.7(2) . .
O2 C1 C2 120.7(3) . .
O1 C1 C2 112.6(2) . .
C3 C2 C4 116.2(2) . .
C3 C2 C1 121.8(2) . .
C4 C2 C1 121.9(2) . .
F1 C3 C2 119.2(2) . .
F1 C3 C4 118.7(2) . 5_666
C2 C3 C4 122.1(2) . 5_666
F2 C4 C3 119.3(2) . 5_666
F2 C4 C2 119.0(2) . .
C3 C4 C2 121.7(2) 5_666 .
N1 C6 N2 110.1(2) . .
N1 C6 C5 124.9(2) . .
N2 C6 C5 124.9(2) . .
C8 C7 N1 109.2(3) . .
C7 C8 N2 107.2(3) . .
N2 C9 C10 112.4(2) . .
C9 C10 C10 111.0(3) . 5_556
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 1.9413(17) .
Co1 O1 1.9413(17) 4
Co1 N1 2.001(2) 4
Co1 N1 2.001(2) .
N1 C6 1.332(3) .
N1 C7 1.378(3) .
N2 C6 1.347(3) .
N2 C8 1.369(4) .
N2 C9 1.475(3) .
O1 C1 1.268(3) .
O2 C1 1.215(3) .
F1 C3 1.352(3) .
F2 C4 1.353(3) .
C1 C2 1.514(3) .
C2 C3 1.368(4) .
C2 C4 1.377(4) .
C3 C4 1.369(4) 5_666
C4 C3 1.369(4) 5_666
C5 C6 1.470(4) .
C7 C8 1.339(4) .
C9 C10 1.510(4) .
C10 C10 1.525(5) 5_556
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
O1W H1 O2 0.824(10) 2.125(17) 2.929(3) 165(5)
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
O1 Co1 N1 C6 172.2(2) . .
O1 Co1 N1 C6 -65.4(2) 4 .
N1 Co1 N1 C6 55.56(19) 4 .
O1 Co1 N1 C7 -12.8(3) . .
O1 Co1 N1 C7 109.6(2) 4 .
N1 Co1 N1 C7 -129.5(3) 4 .
O1 Co1 O1 C1 -56.10(19) 4 .
N1 Co1 O1 C1 -177.4(2) 4 .
N1 Co1 O1 C1 61.0(2) . .
Co1 O1 C1 O2 -9.4(4) . .
Co1 O1 C1 C2 170.55(16) . .
O2 C1 C2 C3 -106.1(3) . .
O1 C1 C2 C3 73.9(3) . .
O2 C1 C2 C4 76.9(4) . .
O1 C1 C2 C4 -103.0(3) . .
C4 C2 C3 F1 179.9(2) . .
C1 C2 C3 F1 2.7(4) . .
C4 C2 C3 C4 1.3(5) . 5_666
C1 C2 C3 C4 -175.9(3) . 5_666
C3 C2 C4 F2 179.8(2) . .
C1 C2 C4 F2 -3.1(4) . .
C3 C2 C4 C3 -1.2(4) . 5_666
C1 C2 C4 C3 175.9(3) . 5_666
C7 N1 C6 N2 -0.5(3) . .
Co1 N1 C6 N2 175.31(17) . .
C7 N1 C6 C5 178.4(3) . .
Co1 N1 C6 C5 -5.7(4) . .
C8 N2 C6 N1 1.2(3) . .
C9 N2 C6 N1 -179.0(2) . .
C8 N2 C6 C5 -177.8(3) . .
C9 N2 C6 C5 2.1(4) . .
C6 N1 C7 C8 -0.3(4) . .
Co1 N1 C7 C8 -176.0(2) . .
N1 C7 C8 N2 1.1(4) . .
C6 N2 C8 C7 -1.4(4) . .
C9 N2 C8 C7 178.8(3) . .
C6 N2 C9 C10 -84.0(4) . .
C8 N2 C9 C10 95.8(4) . .
N2 C9 C10 C10 -176.9(3) . 5_556
