#------------------------------------------------------------------------------
#$Date: 2016-03-26 19:34:25 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180440 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/09/7210974.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_7210974
loop_
_publ_author_name
'Zhang, Liangliang'
'Guo, Jie'
'Meng, Qingguo'
'Wang, Rongming'
'Sun, Daofeng'
_publ_section_title
;
 Syntheses, structures and characteristics of four metal--organic
 coordination polymers based on 5-hydroxyisophthalic acid and N-containing
 auxiliary ligands
;
_journal_issue                   45
_journal_name_full               CrystEngComm
_journal_page_first              9578
_journal_paper_doi               10.1039/c3ce41035h
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C18 H12 N2 O5 Zn'
_chemical_formula_weight         401.67
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 104.645(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.629(3)
_cell_length_b                   24.248(5)
_cell_length_c                   14.286(3)
_cell_measurement_reflns_used    2723
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.29
_cell_measurement_theta_min      2.23
_cell_volume                     4567.8(17)
_computing_cell_refinement       'APEX2 Software Suite'
_computing_data_collection       'APEX2 Software Suite (Bruker,2005)'
_computing_data_reduction        'APEX2 Software Suite'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2008)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX2 CCD diffractometer'
_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  0.0494
_diffrn_reflns_av_sigmaI/netI    0.0600
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11113
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    1.099
_exptl_absorpt_correction_T_max  0.8980
_exptl_absorpt_correction_T_min  0.8613
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'APEX2 Software Suite (Bruker,2005)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.168
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
;
_refine_diff_density_max         0.611
_refine_diff_density_min         -0.366
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.961
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         4009
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.961
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0447
_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)+(0.0802P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1201
_refine_ls_wR_factor_ref         0.1278
_reflns_number_gt                2961
_reflns_number_total             4009
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41035h.txt
_cod_data_source_block           upc1
_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_sg_symbol_H-M      'C2/c '
_cod_database_code               7210974
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
Zn1 Zn 0.04365(3) 0.146124(15) 0.38410(2) 0.03244(16) Uani 1 1 d .
O1 O 0.13397(18) 0.18109(10) 0.30554(17) 0.0452(6) Uani 1 1 d .
O2 O 0.06012(19) 0.20538(10) 0.15222(16) 0.0453(6) Uani 1 1 d .
O3 O 0.37480(18) 0.32576(11) 0.49056(15) 0.0453(6) Uani 1 1 d .
O4 O 0.48606(19) 0.35924(10) 0.41567(17) 0.0449(6) Uani 1 1 d .
O5 O 0.3241(2) 0.32096(13) 0.06153(16) 0.0658(9) Uani 1 1 d .
H5 H 0.3852 0.3207 0.0657 0.099 Uiso 1 1 d R
N1 N 0.1193(2) 0.06994(12) 0.3784(2) 0.0413(7) Uani 1 1 d .
N2 N -0.0722(2) 0.08460(12) 0.37860(19) 0.0395(7) Uani 1 1 d .
C1 C 0.4069(3) 0.33324(14) 0.4157(2) 0.0353(8) Uani 1 1 d .
C2 C 0.3430(3) 0.31027(14) 0.3223(2) 0.0355(8) Uani 1 1 d .
C3 C 0.2681(3) 0.27183(14) 0.3210(2) 0.0369(8) Uani 1 1 d .
H3 H 0.2563 0.2595 0.3788 0.044 Uiso 1 1 calc R
C4 C 0.2104(3) 0.25153(14) 0.2335(2) 0.0372(8) Uani 1 1 d .
C5 C 0.1283(3) 0.20932(14) 0.2311(2) 0.0382(8) Uani 1 1 d .
C6 C 0.2296(3) 0.26857(16) 0.1472(2) 0.0445(9) Uani 1 1 d .
H6 H 0.1905 0.2551 0.0887 0.053 Uiso 1 1 calc R
C7 C 0.3073(3) 0.30572(16) 0.1484(2) 0.0453(9) Uani 1 1 d .
C8 C 0.3627(3) 0.32661(15) 0.2348(2) 0.0439(9) Uani 1 1 d .
H8 H 0.4141 0.3519 0.2353 0.053 Uiso 1 1 calc R
C9 C 0.2166(3) 0.06522(17) 0.3807(3) 0.0570(11) Uani 1 1 d .
H9 H 0.2541 0.0972 0.3804 0.068 Uiso 1 1 calc R
C10 C 0.2649(3) 0.0152(2) 0.3834(3) 0.0664(12) Uani 1 1 d .
H10 H 0.3336 0.0134 0.3856 0.080 Uiso 1 1 calc R
C11 C 0.2097(4) -0.03160(19) 0.3829(3) 0.0680(12) Uani 1 1 d .
H11 H 0.2406 -0.0659 0.3848 0.082 Uiso 1 1 calc R
C12 C 0.1086(3) -0.02812(16) 0.3796(3) 0.0546(10) Uani 1 1 d .
H12 H 0.0700 -0.0599 0.3783 0.066 Uiso 1 1 calc R
C13 C 0.0647(3) 0.02349(15) 0.3781(2) 0.0416(9) Uani 1 1 d .
C14 C -0.0436(3) 0.03202(15) 0.3762(2) 0.0415(9) Uani 1 1 d .
C15 C -0.1121(3) -0.01101(18) 0.3732(3) 0.0582(11) Uani 1 1 d .
H15 H -0.0909 -0.0474 0.3723 0.070 Uiso 1 1 calc R
C16 C -0.2111(4) 0.0007(2) 0.3716(3) 0.0707(13) Uani 1 1 d .
H16 H -0.2579 -0.0276 0.3688 0.085 Uiso 1 1 calc R
C17 C -0.2396(3) 0.0545(2) 0.3743(3) 0.0651(12) Uani 1 1 d .
H17 H -0.3062 0.0634 0.3734 0.078 Uiso 1 1 calc R
C18 C -0.1692(3) 0.09506(18) 0.3783(3) 0.0502(10) Uani 1 1 d .
H18 H -0.1893 0.1316 0.3810 0.060 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'
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
O3 Zn1 O2 100.78(10) 7_556 2
O3 Zn1 O1 94.33(10) 7_556 .
O2 Zn1 O1 92.53(10) 2 .
O3 Zn1 N1 99.63(11) 7_556 .
O2 Zn1 N1 159.42(11) 2 .
O1 Zn1 N1 88.54(10) . .
O3 Zn1 N2 120.68(10) 7_556 .
O2 Zn1 N2 91.40(12) 2 .
O1 Zn1 N2 143.28(10) . .
N1 Zn1 N2 75.84(11) . .
C5 O1 Zn1 140.9(2) . .
C5 O2 Zn1 126.7(2) . 2
C1 O3 Zn1 118.7(2) . 7_556
C7 O5 H5 109.3 . .
C9 N1 C13 118.4(3) . .
C9 N1 Zn1 124.5(3) . .
C13 N1 Zn1 117.0(2) . .
C14 N2 C18 118.2(3) . .
C14 N2 Zn1 116.4(2) . .
C18 N2 Zn1 125.4(3) . .
O4 C1 O3 123.8(3) . .
O4 C1 C2 119.5(3) . .
O3 C1 C2 116.7(3) . .
C3 C2 C8 119.2(3) . .
C3 C2 C1 121.5(3) . .
C8 C2 C1 119.2(3) . .
C2 C3 C4 120.0(3) . .
C2 C3 H3 120.0 . .
C4 C3 H3 120.0 . .
C6 C4 C3 120.2(3) . .
C6 C4 C5 119.2(3) . .
C3 C4 C5 120.6(3) . .
O1 C5 O2 126.0(3) . .
O1 C5 C4 117.7(3) . .
O2 C5 C4 116.3(3) . .
C4 C6 C7 119.9(3) . .
C4 C6 H6 120.1 . .
C7 C6 H6 120.1 . .
O5 C7 C8 122.4(3) . .
O5 C7 C6 117.8(3) . .
C8 C7 C6 119.8(3) . .
C7 C8 C2 120.8(3) . .
C7 C8 H8 119.6 . .
C2 C8 H8 119.6 . .
N1 C9 C10 123.1(4) . .
N1 C9 H9 118.5 . .
C10 C9 H9 118.5 . .
C11 C10 C9 118.4(4) . .
C11 C10 H10 120.8 . .
C9 C10 H10 120.8 . .
C10 C11 C12 119.9(4) . .
C10 C11 H11 120.0 . .
C12 C11 H11 120.0 . .
C11 C12 C13 118.9(4) . .
C11 C12 H12 120.6 . .
C13 C12 H12 120.6 . .
N1 C13 C12 121.3(4) . .
N1 C13 C14 115.4(3) . .
C12 C13 C14 123.3(4) . .
N2 C14 C15 121.2(4) . .
N2 C14 C13 115.3(3) . .
C15 C14 C13 123.5(4) . .
C16 C15 C14 119.6(4) . .
C16 C15 H15 120.2 . .
C14 C15 H15 120.2 . .
C17 C16 C15 118.8(4) . .
C17 C16 H16 120.6 . .
C15 C16 H16 120.6 . .
C18 C17 C16 119.2(4) . .
C18 C17 H17 120.4 . .
C16 C17 H17 120.4 . .
N2 C18 C17 122.9(4) . .
N2 C18 H18 118.5 . .
C17 C18 H18 118.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O3 1.975(2) 7_556
Zn1 O2 1.991(2) 2
Zn1 O1 2.047(2) .
Zn1 N1 2.127(3) .
Zn1 N2 2.159(3) .
O1 C5 1.251(4) .
O2 C5 1.270(4) .
O2 Zn1 1.991(2) 2
O3 C1 1.266(4) .
O3 Zn1 1.975(2) 7_556
O4 C1 1.250(4) .
O5 C7 1.369(4) .
O5 H5 0.8199 .
N1 C9 1.324(5) .
N1 C13 1.349(5) .
N2 C14 1.336(5) .
N2 C18 1.346(5) .
C1 C2 1.505(5) .
C2 C3 1.379(5) .
C2 C8 1.401(4) .
C3 C4 1.388(4) .
C3 H3 0.9300 .
C4 C6 1.386(5) .
C4 C5 1.511(5) .
C6 C7 1.387(5) .
C6 H6 0.9300 .
C7 C8 1.371(5) .
C8 H8 0.9300 .
C9 C10 1.375(6) .
C9 H9 0.9300 .
C10 C11 1.361(6) .
C10 H10 0.9300 .
C11 C12 1.370(6) .
C11 H11 0.9300 .
C12 C13 1.385(5) .
C12 H12 0.9300 .
C13 C14 1.484(5) .
C14 C15 1.394(5) .
C15 C16 1.372(6) .
C15 H15 0.9300 .
C16 C17 1.365(6) .
C16 H16 0.9300 .
C17 C18 1.365(6) .
C17 H17 0.9300 .
C18 H18 0.9300 .
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
O5 H5 O4 0.82 1.95 2.690(4) 150.5 2_655
C12 H12 O4 0.93 2.40 3.309(5) 166.4 3_445
C15 H15 O4 0.93 2.51 3.413(5) 165.0 3_445
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
O3 Zn1 O1 C5 -132.3(4) 7_556
O2 Zn1 O1 C5 -31.3(4) 2
N1 Zn1 O1 C5 128.1(4) .
N2 Zn1 O1 C5 64.5(4) .
O3 Zn1 N1 C9 -59.1(3) 7_556
O2 Zn1 N1 C9 128.4(4) 2
O1 Zn1 N1 C9 35.1(3) .
N2 Zn1 N1 C9 -178.5(3) .
O3 Zn1 N1 C13 117.0(2) 7_556
O2 Zn1 N1 C13 -55.6(4) 2
O1 Zn1 N1 C13 -148.9(2) .
N2 Zn1 N1 C13 -2.4(2) .
O3 Zn1 N2 C14 -91.8(2) 7_556
O2 Zn1 N2 C14 164.8(2) 2
O1 Zn1 N2 C14 68.6(3) .
N1 Zn1 N2 C14 1.1(2) .
O3 Zn1 N2 C18 87.5(3) 7_556
O2 Zn1 N2 C18 -15.9(3) 2
O1 Zn1 N2 C18 -112.0(3) .
N1 Zn1 N2 C18 -179.6(3) .
Zn1 O3 C1 O4 -2.6(5) 7_556
Zn1 O3 C1 C2 179.0(2) 7_556
O4 C1 C2 C3 165.9(3) .
O3 C1 C2 C3 -15.6(5) .
O4 C1 C2 C8 -11.4(5) .
O3 C1 C2 C8 167.0(3) .
C8 C2 C3 C4 -2.7(5) .
C1 C2 C3 C4 179.9(3) .
C2 C3 C4 C6 1.8(5) .
C2 C3 C4 C5 179.9(3) .
Zn1 O1 C5 O2 -37.0(6) .
Zn1 O1 C5 C4 144.0(3) .
Zn1 O2 C5 O1 -10.7(5) 2
Zn1 O2 C5 C4 168.2(2) 2
C6 C4 C5 O1 156.3(3) .
C3 C4 C5 O1 -21.8(5) .
C6 C4 C5 O2 -22.8(5) .
C3 C4 C5 O2 159.2(3) .
C3 C4 C6 C7 0.5(6) .
C5 C4 C6 C7 -177.6(3) .
C4 C6 C7 O5 179.4(4) .
C4 C6 C7 C8 -1.9(6) .
O5 C7 C8 C2 179.6(4) .
C6 C7 C8 C2 1.0(6) .
C3 C2 C8 C7 1.3(6) .
C1 C2 C8 C7 178.8(3) .
C13 N1 C9 C10 -0.5(6) .
Zn1 N1 C9 C10 175.5(3) .
N1 C9 C10 C11 0.6(7) .
C9 C10 C11 C12 0.1(7) .
C10 C11 C12 C13 -0.9(7) .
C9 N1 C13 C12 -0.4(5) .
Zn1 N1 C13 C12 -176.6(3) .
C9 N1 C13 C14 179.6(3) .
Zn1 N1 C13 C14 3.3(4) .
C11 C12 C13 N1 1.0(5) .
C11 C12 C13 C14 -178.9(4) .
C18 N2 C14 C15 0.3(5) .
Zn1 N2 C14 C15 179.6(3) .
C18 N2 C14 C13 -179.2(3) .
Zn1 N2 C14 C13 0.2(4) .
N1 C13 C14 N2 -2.3(4) .
C12 C13 C14 N2 177.7(3) .
N1 C13 C14 C15 178.3(3) .
C12 C13 C14 C15 -1.7(5) .
N2 C14 C15 C16 0.7(6) .
C13 C14 C15 C16 180.0(4) .
C14 C15 C16 C17 -0.8(6) .
C15 C16 C17 C18 0.1(7) .
C14 N2 C18 C17 -1.0(5) .
Zn1 N2 C18 C17 179.7(3) .
C16 C17 C18 N2 0.8(6) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 -0.008 869 102 ' '
2 0.500 1.000 0.133 869 102 ' '
