#------------------------------------------------------------------------------
#$Date: 2016-10-08 00:55:49 +0300 (Sat, 08 Oct 2016) $
#$Revision: 187041 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/60/7226093.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_7226093
loop_
_publ_author_name
'Zhang, Xiutang'
'Fan, Liming'
'Fan, Weiliu'
'Li, Bin'
'Liu, Guangzeng'
'Liu, Xinzheng'
'Zhao, Xian'
_publ_section_title
;
 Structural diversity, luminescence and photocatalytic properties of six
 coordination polymers based on designed bifunctional
 2-(imidazol-1-yl)terephthalic acid
;
_journal_issue                   36
_journal_name_full               CrystEngComm
_journal_page_first              6914
_journal_paper_doi               10.1039/C6CE01296E
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C34 H28 N8 O11 Zn2'
_chemical_formula_weight         855.38
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-07-20 deposited with the CCDC.
2016-08-01 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 106.831(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.2246(8)
_cell_length_b                   7.3657(4)
_cell_length_c                   16.7773(9)
_cell_measurement_reflns_used    8526
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.393
_cell_measurement_theta_min      3.043
_cell_volume                     1800.81(17)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0811
_diffrn_reflns_av_sigmaI/netI    0.0414
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            30952
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.04
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.404
_exptl_absorpt_correction_T_max  0.8805
_exptl_absorpt_correction_T_min  0.8097
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.157
_exptl_crystal_size_mid          0.102
_exptl_crystal_size_min          0.093
_refine_diff_density_max         1.276
_refine_diff_density_min         -0.472
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         3168
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0419
_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)+(0.0765P)²+0.9332P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1152
_refine_ls_wR_factor_ref         0.1245
_reflns_number_gt                2433
_reflns_number_total             3168
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ce01296e2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7226091--7226096.cif.'
_cod_original_sg_symbol_H-M      P2/n
_cod_database_code               7226093
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, 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
C1 C 0.9238(4) 1.1364(6) 0.3616(3) 0.0596(13) Uani 1 1 d U
H1 H 0.9346 1.2607 0.3663 0.072 Uiso 1 1 calc R
C2 C 0.8770(3) 0.8782(5) 0.3802(2) 0.0375(9) Uani 1 1 d .
H2 H 0.8502 0.7798 0.3990 0.045 Uiso 1 1 calc R
C4 C 0.9381(3) 0.7136(5) 0.2792(2) 0.0346(9) Uani 1 1 d .
C5 C 1.0251(3) 0.6398(5) 0.2934(2) 0.0332(9) Uani 1 1 d .
C6 C 1.0340(3) 0.4942(6) 0.2446(2) 0.0398(10) Uani 1 1 d .
H6 H 1.0920 0.4453 0.2509 0.048 Uiso 1 1 calc R
C7 C 0.9597(3) 0.4193(6) 0.1868(2) 0.0406(10) Uani 1 1 d .
H7 H 0.9678 0.3198 0.1555 0.049 Uiso 1 1 calc R
C8 C 0.8733(3) 0.4908(5) 0.1750(2) 0.0354(9) Uani 1 1 d .
C10 C 0.8634(3) 0.6422(6) 0.2205(2) 0.0396(10) Uani 1 1 d .
H10 H 0.8060 0.6958 0.2114 0.047 Uiso 1 1 calc R
C9 C 0.7894(3) 0.4101(6) 0.1146(3) 0.0425(10) Uani 1 1 d .
C11 C 1.1068(3) 0.7074(5) 0.3610(3) 0.0378(10) Uani 1 1 d .
C12 C 0.7958(3) 0.8213(6) 0.5919(3) 0.0561(13) Uani 1 1 d .
H12 H 0.8550 0.8368 0.6269 0.067 Uiso 1 1 calc R
C13 C 0.7370(3) 0.6916(6) 0.5997(3) 0.0548(13) Uani 1 1 d .
H13 H 0.7476 0.6025 0.6407 0.066 Uiso 1 1 calc R
C14 C 0.6728(3) 0.8601(5) 0.4924(3) 0.0395(10) Uani 1 1 d .
H14 H 0.6299 0.9067 0.4456 0.047 Uiso 1 1 calc R
C15 C 0.5774(3) 0.6059(5) 0.5178(2) 0.0355(9) Uani 1 1 d .
C17 C 0.5843(3) 0.4254(6) 0.5397(2) 0.0392(9) Uani 1 1 d .
H17 H 0.6414 0.3756 0.5666 0.047 Uiso 1 1 calc R
C16 C 0.4932(3) 0.6819(5) 0.4780(3) 0.0395(10) Uani 1 1 d .
H16 H 0.4888 0.8041 0.4633 0.047 Uiso 1 1 calc R
N1 N 0.8750(2) 1.0484(4) 0.4054(2) 0.0394(8) Uani 1 1 d .
N2 N 0.9226(2) 0.8698(4) 0.3244(2) 0.0376(8) Uani 1 1 d .
N3 N 0.7551(2) 0.9267(5) 0.5246(2) 0.0399(8) Uani 1 1 d .
N4 N 0.6584(2) 0.7159(4) 0.5358(2) 0.0368(8) Uani 1 1 d .
C3 C 0.9541(3) 1.0346(5) 0.3127(3) 0.0414(10) Uani 1 1 d U
H3 H 0.9892 1.0675 0.2780 0.050 Uiso 1 1 calc RD
O1 O 0.7139(2) 0.4828(5) 0.1027(2) 0.0691(10) Uani 1 1 d .
O2 O 0.80250(19) 0.2632(4) 0.08061(18) 0.0493(8) Uani 1 1 d .
O3 O 1.09027(19) 0.7585(4) 0.42711(17) 0.0475(7) Uani 1 1 d .
O4 O 1.1838(2) 0.7047(5) 0.3509(2) 0.0568(8) Uani 1 1 d .
Zn1 Zn 0.80803(3) 1.14766(6) 0.48505(3) 0.03184(19) Uani 1 1 d .
O5 O 1.0569(6) 1.0268(10) 0.1669(4) 0.182(3) Uani 1 1 d GU
H5A H 1.0762 1.1214 0.1957 0.273 Uiso 1 1 d GD
H5B H 1.1004 0.9504 0.1742 0.273 Uiso 1 1 d G
O6 O 1.2500 0.9150(15) 0.2500 0.209(5) Uani 1 2 d SGU
H6A H 1.2558 0.8096 0.2315 0.313 Uiso 0.50 1 d PG
H6B H 1.2187 0.9082 0.2844 0.313 Uiso 0.50 1 d PG
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'
Zn Zn 0.2839 1.4301 '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
C3 C1 N1 114.9(4) . .
C3 C1 H1 122.6 . .
N1 C1 H1 122.6 . .
N2 C2 N1 109.6(4) . .
N2 C2 H2 125.2 . .
N1 C2 H2 125.2 . .
C10 C4 C5 121.6(4) . .
C10 C4 N2 117.2(3) . .
C5 C4 N2 121.2(3) . .
C6 C5 C4 117.1(3) . .
C6 C5 C11 120.2(3) . .
C4 C5 C11 122.7(3) . .
C7 C6 C5 121.9(4) . .
C7 C6 H6 119.1 . .
C5 C6 H6 119.1 . .
C6 C7 C8 120.4(4) . .
C6 C7 H7 119.8 . .
C8 C7 H7 119.8 . .
C7 C8 C10 118.7(4) . .
C7 C8 C9 122.4(4) . .
C10 C8 C9 118.9(4) . .
C4 C10 C8 120.2(4) . .
C4 C10 H10 119.9 . .
C8 C10 H10 119.9 . .
O1 C9 O2 124.1(4) . .
O1 C9 C8 120.6(4) . .
O2 C9 C8 115.3(4) . .
O4 C11 O3 124.4(4) . .
O4 C11 C5 120.1(4) . .
O3 C11 C5 115.4(3) . .
C13 C12 N3 109.3(4) . .
C13 C12 H12 125.3 . .
N3 C12 H12 125.3 . .
C12 C13 N4 106.7(4) . .
C12 C13 H13 126.6 . .
N4 C13 H13 126.6 . .
N3 C14 N4 111.2(4) . .
N3 C14 H14 124.4 . .
N4 C14 H14 124.4 . .
C17 C15 C16 120.7(4) . .
C17 C15 N4 119.7(4) . .
C16 C15 N4 119.6(4) . .
C15 C17 C16 120.1(4) . 3_666
C15 C17 H17 119.9 . .
C16 C17 H17 119.9 3_666 .
C17 C16 C15 119.2(4) 3_666 .
C17 C16 H16 120.4 3_666 .
C15 C16 H16 120.4 . .
C2 N1 C1 102.3(4) . .
C2 N1 Zn1 127.6(3) . .
C1 N1 Zn1 130.0(3) . .
C2 N2 C3 110.2(3) . .
C2 N2 C4 127.9(3) . .
C3 N2 C4 121.9(3) . .
C14 N3 C12 106.2(3) . .
C14 N3 Zn1 126.5(3) . .
C12 N3 Zn1 127.2(3) . .
C14 N4 C13 106.6(3) . .
C14 N4 C15 126.9(3) . .
C13 N4 C15 126.5(3) . .
C1 C3 N2 102.9(3) . .
C1 C3 H3 128.5 . .
N2 C3 H3 128.5 . .
C9 O2 Zn1 114.2(3) . 2_645
C11 O3 Zn1 117.2(3) . 3_776
O2 Zn1 O3 130.90(15) 2_665 3_776
O2 Zn1 N3 100.33(13) 2_665 .
O3 Zn1 N3 110.32(13) 3_776 .
O2 Zn1 N1 107.72(13) 2_665 .
O3 Zn1 N1 100.72(13) 3_776 .
N3 Zn1 N1 104.49(13) . .
H5A O5 H5B 109.5 . .
H6A O6 H6B 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C3 1.291(6) .
C1 N1 1.351(5) .
C1 H1 0.9300 .
C2 N2 1.318(5) .
C2 N1 1.326(5) .
C2 H2 0.9300 .
C4 C10 1.375(5) .
C4 C5 1.387(5) .
C4 N2 1.436(5) .
C5 C6 1.380(5) .
C5 C11 1.505(5) .
C6 C7 1.375(5) .
C6 H6 0.9300 .
C7 C8 1.376(5) .
C7 H7 0.9300 .
C8 C10 1.384(5) .
C8 C9 1.505(5) .
C10 H10 0.9300 .
C9 O1 1.230(5) .
C9 O2 1.266(5) .
C11 O4 1.232(5) .
C11 O3 1.263(5) .
C12 C13 1.342(6) .
C12 N3 1.362(5) .
C12 H12 0.9300 .
C13 N4 1.367(5) .
C13 H13 0.9300 .
C14 N3 1.308(5) .
C14 N4 1.341(5) .
C14 H14 0.9300 .
C15 C17 1.375(6) .
C15 C16 1.382(6) .
C15 N4 1.433(5) .
C17 C16 1.379(6) 3_666
C17 H17 0.9300 .
C16 C17 1.379(6) 3_666
C16 H16 0.9300 .
N1 Zn1 2.038(3) .
N2 C3 1.340(5) .
N3 Zn1 2.012(3) .
C3 H3 0.9300 .
O2 Zn1 1.922(3) 2_645
O3 Zn1 1.930(3) 3_776
Zn1 O2 1.922(3) 2_665
Zn1 O3 1.930(3) 3_776
O5 H5A 0.8499 .
O5 H5B 0.8500 .
O6 H6A 0.8500 .
O6 H6B 0.8499 .
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_4
C10 C4 C5 C6 1.6(6) .
N2 C4 C5 C6 -177.4(3) .
C10 C4 C5 C11 -175.8(4) .
N2 C4 C5 C11 5.1(6) .
C4 C5 C6 C7 -2.9(6) .
C11 C5 C6 C7 174.6(4) .
C5 C6 C7 C8 1.1(6) .
C6 C7 C8 C10 1.9(6) .
C6 C7 C8 C9 -178.0(4) .
C5 C4 C10 C8 1.4(6) .
N2 C4 C10 C8 -179.6(4) .
C7 C8 C10 C4 -3.1(6) .
C9 C8 C10 C4 176.7(4) .
C7 C8 C9 O1 -176.4(4) .
C10 C8 C9 O1 3.7(6) .
C7 C8 C9 O2 5.7(6) .
C10 C8 C9 O2 -174.1(4) .
C6 C5 C11 O4 35.6(6) .
C4 C5 C11 O4 -147.0(4) .
C6 C5 C11 O3 -142.0(4) .
C4 C5 C11 O3 35.3(5) .
N3 C12 C13 N4 0.4(6) .
C16 C15 C17 C16 0.1(7) 3_666
N4 C15 C17 C16 -179.4(4) 3_666
C17 C15 C16 C17 -0.1(7) 3_666
N4 C15 C16 C17 179.4(4) 3_666
N2 C2 N1 C1 -1.0(5) .
N2 C2 N1 Zn1 175.8(3) .
C3 C1 N1 C2 0.2(6) .
C3 C1 N1 Zn1 -176.5(3) .
N1 C2 N2 C3 1.5(5) .
N1 C2 N2 C4 -177.5(4) .
C10 C4 N2 C2 69.0(5) .
C5 C4 N2 C2 -111.9(5) .
C10 C4 N2 C3 -109.9(4) .
C5 C4 N2 C3 69.2(5) .
N4 C14 N3 C12 -0.2(5) .
N4 C14 N3 Zn1 -177.6(3) .
C13 C12 N3 C14 -0.1(6) .
C13 C12 N3 Zn1 177.2(3) .
N3 C14 N4 C13 0.4(5) .
N3 C14 N4 C15 -178.3(4) .
C12 C13 N4 C14 -0.5(5) .
C12 C13 N4 C15 178.2(4) .
C17 C15 N4 C14 150.0(4) .
C16 C15 N4 C14 -29.5(6) .
C17 C15 N4 C13 -28.5(6) .
C16 C15 N4 C13 152.0(4) .
N1 C1 C3 N2 0.7(6) .
C2 N2 C3 C1 -1.3(5) .
C4 N2 C3 C1 177.8(4) .
O1 C9 O2 Zn1 -5.3(6) 2_645
C8 C9 O2 Zn1 172.5(3) 2_645
O4 C11 O3 Zn1 4.0(6) 3_776
C5 C11 O3 Zn1 -178.5(2) 3_776
C14 N3 Zn1 O2 18.0(4) 2_665
C12 N3 Zn1 O2 -158.9(4) 2_665
C14 N3 Zn1 O3 158.9(3) 3_776
C12 N3 Zn1 O3 -17.9(4) 3_776
C14 N3 Zn1 N1 -93.6(4) .
C12 N3 Zn1 N1 89.6(4) .
C2 N1 Zn1 O2 -101.2(3) 2_665
C1 N1 Zn1 O2 74.7(4) 2_665
C2 N1 Zn1 O3 119.3(3) 3_776
C1 N1 Zn1 O3 -64.7(4) 3_776
C2 N1 Zn1 N3 4.9(4) .
C1 N1 Zn1 N3 -179.2(4) .
