#------------------------------------------------------------------------------
#$Date: 2016-03-26 20:48:18 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180449 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/18/7211890.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_7211890
loop_
_publ_author_name
'Xu, Jiao'
'Pan, Zhaorui'
'Wang, Tianwei'
'Li, Yizhi'
'Guo, Zijian'
'Batten, Stuart R.'
'Zheng, Hegen'
_publ_section_title
;
 Syntheses, structures, photoluminescence and magnetic properties of five
 compounds with 1,3,5-benzenetricarboxylate acid and imidazole ligands
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              612
_journal_paper_doi               10.1039/b916222d
_journal_volume                  12
_journal_year                    2010
_chemical_formula_sum            'C23 H20 N4 O7 Zn'
_chemical_formula_weight         529.80
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.137(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.8282(13)
_cell_length_b                   16.447(3)
_cell_length_c                   16.779(3)
_cell_measurement_temperature    293(2)
_cell_volume                     2151.6(7)
_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      293(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  0.0563
_diffrn_reflns_av_sigmaI/netI    0.0970
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11417
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    1.198
_exptl_absorpt_correction_T_max  0.885
_exptl_absorpt_correction_T_min  0.760
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.749
_refine_diff_density_min         -0.561
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         4217
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0858
_refine_ls_R_factor_gt           0.0520
_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)+(0.0285P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0972
_refine_ls_wR_factor_ref         0.1053
_reflns_number_gt                2775
_reflns_number_total             4217
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b916222d.txt
_cod_data_source_block           yy
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        2151.6(6)
_cod_original_sg_symbol_H-M      'P2(1)/n '
_cod_database_code               7211890
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
C1 C 0.1555(6) 0.8606(2) 1.0570(2) 0.0257(10) Uani 1 1 d .
C2 C 0.1910(6) 0.8201(3) 0.9879(2) 0.0306(11) Uani 1 1 d .
H2 H 0.2948 0.7929 0.9865 0.037 Uiso 1 1 calc R
C3 C 0.0726(6) 0.8195(2) 0.9203(2) 0.0266(10) Uani 1 1 d .
C4 C -0.0790(5) 0.8611(2) 0.9228(2) 0.0292(11) Uani 1 1 d .
H4 H -0.1576 0.8618 0.8778 0.035 Uiso 1 1 calc RD
C5 C -0.1168(6) 0.9023(2) 0.9914(2) 0.0250(10) Uani 1 1 d .
C6 C 0.0030(6) 0.9019(2) 1.0577(2) 0.0268(10) Uani 1 1 d .
H6 H -0.0204 0.9302 1.1035 0.032 Uiso 1 1 calc R
C7 C 0.1109(7) 0.7698(3) 0.8487(3) 0.0333(12) Uani 1 1 d .
C8 C -0.2824(6) 0.9444(3) 0.9933(3) 0.0322(11) Uani 1 1 d .
C9 C 0.2837(6) 0.8582(3) 1.1302(3) 0.0301(11) Uani 1 1 d .
C10 C 0.9298(6) 0.7226(3) 1.1809(3) 0.0328(11) Uani 1 1 d .
H10 H 0.9854 0.7310 1.2315 0.039 Uiso 1 1 calc R
C11 C 0.9952(6) 0.6819(3) 1.1214(3) 0.0390(12) Uani 1 1 d .
H11 H 1.1025 0.6573 1.1231 0.047 Uiso 1 1 calc R
C12 C 0.7411(6) 0.7258(2) 1.0812(3) 0.0311(11) Uani 1 1 d .
H12 H 0.6417 0.7367 1.0483 0.037 Uiso 1 1 calc R
C13 C 0.8860(6) 0.6475(3) 0.9785(3) 0.0392(12) Uani 1 1 d .
H13A H 1.0062 0.6391 0.9710 0.047 Uiso 1 1 calc R
H13B H 0.8408 0.6861 0.9382 0.047 Uiso 1 1 calc R
C14 C 0.7925(6) 0.5679(3) 0.9648(3) 0.0289(11) Uani 1 1 d .
C15 C 0.7704(6) 0.5124(3) 1.0245(3) 0.0371(12) Uani 1 1 d .
H15 H 0.8123 0.5242 1.0768 0.045 Uiso 1 1 calc R
C16 C 0.6881(6) 0.4402(3) 1.0081(3) 0.0391(13) Uani 1 1 d .
H16 H 0.6736 0.4035 1.0491 0.047 Uiso 1 1 calc R
C17 C 0.6265(6) 0.4223(3) 0.9304(3) 0.0348(12) Uani 1 1 d .
H17 H 0.5711 0.3731 0.9191 0.042 Uiso 1 1 calc R
C18 C 0.6465(6) 0.4767(3) 0.8693(3) 0.0291(11) Uani 1 1 d .
C19 C 0.7308(6) 0.5488(3) 0.8871(3) 0.0319(11) Uani 1 1 d .
H19 H 0.7467 0.5854 0.8462 0.038 Uiso 1 1 calc R
C20 C 0.5746(6) 0.4595(3) 0.7839(3) 0.0341(12) Uani 1 1 d .
H30A H 0.6498 0.4832 0.7473 0.041 Uiso 1 1 calc R
H30B H 0.5723 0.4012 0.7752 0.041 Uiso 1 1 calc R
C21 C 0.3602(6) 0.5704(3) 0.7609(2) 0.0341(12) Uani 1 1 d .
H58 H 0.4392 0.6126 0.7678 0.041 Uiso 1 1 calc R
C22 C 0.2533(6) 0.4502(3) 0.7529(3) 0.0385(12) Uani 1 1 d .
H59 H 0.2417 0.3939 0.7527 0.046 Uiso 1 1 calc R
C23 C 0.1265(6) 0.5045(3) 0.7401(3) 0.0348(12) Uani 1 1 d .
H60 H 0.0108 0.4919 0.7297 0.042 Uiso 1 1 calc R
N1 N 0.7677(4) 0.7503(2) 1.1557(2) 0.0261(8) Uani 1 1 d .
N2 N 0.8734(5) 0.6836(2) 1.0581(2) 0.0344(9) Uani 1 1 d .
N3 N 0.4011(5) 0.4922(2) 0.76625(19) 0.0291(9) Uani 1 1 d .
N4 N 0.1928(5) 0.5810(2) 0.7446(2) 0.0305(9) Uani 1 1 d .
O1 O 0.4178(4) 0.81661(19) 1.12195(16) 0.0389(8) Uani 1 1 d .
O2 O 0.2530(4) 0.89457(19) 1.19056(17) 0.0459(9) Uani 1 1 d .
O3 O 0.2532(4) 0.7368(2) 0.84704(18) 0.0509(10) Uani 1 1 d .
O4 O -0.0070(4) 0.76224(18) 0.79242(17) 0.0395(8) Uani 1 1 d .
O5 O -0.3957(4) 0.9406(2) 0.93691(19) 0.0507(10) Uani 1 1 d .
O6 O -0.3014(4) 0.98434(19) 1.05823(18) 0.0480(9) Uani 1 1 d D
H6A H -0.3997 1.0067 1.0544 0.072 Uiso 1 1 d RD
O7 O 0.56823(7) 0.75974(3) 0.89866(3) 0.207(3) Uani 1 1 d .
H7D H 0.4639 0.7515 0.8820 0.248 Uiso 1 1 d R
H7B H 0.6023 0.8039 0.8790 0.310 Uiso 1 1 d R
Zn1 Zn 0.58903(7) 0.81157(3) 1.21380(3) 0.02788(16) Uani 1 1 d 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'
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'
H H 0.0000 0.0000 '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
C6 C1 C2 119.0(4) . .
C6 C1 C9 121.2(4) . .
C2 C1 C9 119.9(4) . .
C1 C2 C3 120.9(4) . .
C1 C2 H2 119.6 . .
C3 C2 H2 119.6 . .
C4 C3 C2 118.9(4) . .
C4 C3 C7 121.9(4) . .
C2 C3 C7 119.1(4) . .
C3 C4 C5 121.1(4) . .
C3 C4 H4 119.5 . .
C5 C4 H4 119.5 . .
C6 C5 C4 118.9(4) . .
C6 C5 C8 121.2(4) . .
C4 C5 C8 120.0(4) . .
C1 C6 C5 121.3(4) . .
C1 C6 H6 119.4 . .
C5 C6 H6 119.4 . .
O3 C7 O4 122.4(4) . .
O3 C7 C3 119.9(4) . .
O4 C7 C3 117.7(4) . .
O5 C8 O6 122.8(4) . .
O5 C8 C5 122.1(4) . .
O6 C8 C5 115.1(4) . .
O2 C9 O1 125.6(4) . .
O2 C9 C1 119.7(4) . .
O1 C9 C1 114.7(4) . .
C11 C10 N1 109.9(4) . .
C11 C10 H10 125.1 . .
N1 C10 H10 125.1 . .
C10 C11 N2 106.4(4) . .
C10 C11 H11 126.8 . .
N2 C11 H11 126.8 . .
N1 C12 N2 112.1(4) . .
N1 C12 H12 124.0 . .
N2 C12 H12 124.0 . .
N2 C13 C14 114.6(4) . .
N2 C13 H13A 108.6 . .
C14 C13 H13A 108.6 . .
N2 C13 H13B 108.6 . .
C14 C13 H13B 108.6 . .
H13A C13 H13B 107.6 . .
C15 C14 C19 118.5(4) . .
C15 C14 C13 123.8(4) . .
C19 C14 C13 117.7(4) . .
C16 C15 C14 121.2(4) . .
C16 C15 H15 119.4 . .
C14 C15 H15 119.4 . .
C15 C16 C17 119.6(4) . .
C15 C16 H16 120.2 . .
C17 C16 H16 120.2 . .
C18 C17 C16 120.6(4) . .
C18 C17 H17 119.7 . .
C16 C17 H17 119.7 . .
C19 C18 C17 118.7(4) . .
C19 C18 C20 119.7(4) . .
C17 C18 C20 121.5(4) . .
C18 C19 C14 121.4(4) . .
C18 C19 H19 119.3 . .
C14 C19 H19 119.3 . .
N3 C20 C18 112.3(4) . .
N3 C20 H30A 109.1 . .
C18 C20 H30A 109.1 . .
N3 C20 H30B 109.1 . .
C18 C20 H30B 109.1 . .
H30A C20 H30B 107.9 . .
N3 C21 N4 111.7(4) . .
N3 C21 H58 124.1 . .
N4 C21 H58 124.1 . .
C23 C22 N3 107.3(4) . .
C23 C22 H59 126.3 . .
N3 C22 H59 126.3 . .
C22 C23 N4 109.5(4) . .
C22 C23 H60 125.2 . .
N4 C23 H60 125.2 . .
C12 N1 C10 104.7(4) . .
C12 N1 Zn1 123.4(3) . .
C10 N1 Zn1 131.9(3) . .
C12 N2 C11 107.0(4) . .
C12 N2 C13 126.2(4) . .
C11 N2 C13 126.8(4) . .
C21 N3 C22 106.7(4) . .
C21 N3 C20 125.7(4) . .
C22 N3 C20 127.6(4) . .
C21 N4 C23 104.7(4) . .
C21 N4 Zn1 122.9(3) . 4_575
C23 N4 Zn1 131.3(3) . 4_575
C9 O1 Zn1 116.9(3) . .
C7 O4 Zn1 105.1(3) . 4_575
C8 O6 H6A 109.1 . .
H7D O7 H7B 109.5 . .
O1 Zn1 O4 106.01(13) . 4_676
O1 Zn1 N4 113.73(14) . 4_676
O4 Zn1 N4 122.56(13) 4_676 4_676
O1 Zn1 N1 95.47(13) . .
O4 Zn1 N1 109.33(13) 4_676 .
N4 Zn1 N1 106.33(15) 4_676 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C6 1.375(5) .
C1 C2 1.386(5) .
C1 C9 1.516(6) .
C2 C3 1.398(5) .
C2 H2 0.9300 .
C3 C4 1.374(5) .
C3 C7 1.505(6) .
C4 C5 1.390(5) .
C4 H4 0.9300 .
C5 C6 1.390(5) .
C5 C8 1.473(6) .
C6 H6 0.9300 .
C7 O3 1.242(5) .
C7 O4 1.267(5) .
C8 O5 1.239(5) .
C8 O6 1.293(5) .
C9 O2 1.218(5) .
C9 O1 1.271(5) .
C10 C11 1.341(6) .
C10 N1 1.378(5) .
C10 H10 0.9300 .
C11 N2 1.363(5) .
C11 H11 0.9300 .
C12 N1 1.312(5) .
C12 N2 1.332(5) .
C12 H12 0.9300 .
C13 N2 1.474(5) .
C13 C14 1.508(6) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 C15 1.378(6) .
C14 C19 1.384(5) .
C15 C16 1.366(6) .
C15 H15 0.9300 .
C16 C17 1.382(6) .
C16 H16 0.9300 .
C17 C18 1.380(6) .
C17 H17 0.9300 .
C18 C19 1.377(6) .
C18 C20 1.518(6) .
C19 H19 0.9300 .
C20 N3 1.467(5) .
C20 H30A 0.9700 .
C20 H30B 0.9700 .
C21 N3 1.326(5) .
C21 N4 1.326(5) .
C21 H58 0.9300 .
C22 C23 1.339(6) .
C22 N3 1.349(5) .
C22 H59 0.9300 .
C23 N4 1.361(5) .
C23 H60 0.9300 .
N1 Zn1 2.041(3) .
N4 Zn1 1.993(3) 4_575
O1 Zn1 1.952(3) .
O4 Zn1 1.989(3) 4_575
O6 H6A 0.8501 .
O7 H7D 0.8501 .
O7 H7B 0.8500 .
Zn1 O4 1.989(3) 4_676
Zn1 N4 1.993(4) 4_676
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
O7 H7D O3 0.85 1.72 2.568(3) 178.8 .
O6 H6A O5 0.85 1.84 2.681(5) 170.8 3_477
O7 H7B O5 0.85 2.45 3.050(3) 128.4 1_655
