#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:28:16 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180395 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/64/7206427.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_7206427
loop_
_publ_author_name
'Wang, Suna'
'Peng, Yanqiang'
'Wei, Xilian'
'Zhang, Qingfu'
'Wang, Daqi'
'Dou, Jianmin'
'Li, Dacheng'
'Bai, Junfeng'
_publ_section_title
;
 Temperature-dependent supramolecular isomerism in three zinc
 coordination polymers with pamoic acid and
 1,4-bis(imidazol-1-ylmethyl)-benzene
;
_journal_issue                   17
_journal_name_full               CrystEngComm
_journal_page_first              5313
_journal_paper_doi               10.1039/c1ce05463e
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         'C37 H28 N4 O6 Zn'
_chemical_formula_sum            'C37 H28 N4 O6 Zn'
_chemical_formula_weight         690.00
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 98.4990(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.3496(12)
_cell_length_b                   16.7326(19)
_cell_length_c                   17.710(2)
_cell_measurement_reflns_used    838
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.27
_cell_measurement_theta_min      2.34
_cell_volume                     3326.3(6)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_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  0.0798
_diffrn_reflns_av_sigmaI/netI    0.1029
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            16529
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    0.791
_exptl_absorpt_correction_T_max  0.816
_exptl_absorpt_correction_T_min  0.774
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.309
_refine_diff_density_min         -0.407
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         5863
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.980
_refine_ls_R_factor_all          0.1086
_refine_ls_R_factor_gt           0.0485
_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)+(0.0100P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0700
_refine_ls_wR_factor_ref         0.0800
_reflns_number_gt                3170
_reflns_number_total             5863
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05463e.txt
_cod_data_source_block           100509d
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7206427
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'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
Zn1 Zn -0.39950(3) 0.01299(3) 0.24289(2) 0.04671(14) Uani 1 1 d .
O1 O -0.3058(2) 0.10288(15) 0.29147(14) 0.0611(8) Uani 1 1 d .
O2 O -0.1685(2) 0.02125(17) 0.35458(14) 0.0639(8) Uani 1 1 d .
O3 O -0.0083(2) 0.07691(15) 0.45835(14) 0.0571(7) Uani 1 1 d .
H3 H -0.0448 0.0442 0.4293 0.086 Uiso 1 1 calc R
O4 O 0.3516(2) 0.42230(17) 0.70596(14) 0.0744(9) Uani 1 1 d .
O5 O 0.5154(2) 0.43366(16) 0.65269(13) 0.0627(8) Uani 1 1 d .
O6 O 0.1975(2) 0.31637(18) 0.65959(14) 0.0675(8) Uani 1 1 d .
H6 H 0.2279 0.3546 0.6841 0.101 Uiso 1 1 calc R
N1 N -0.3054(2) -0.06728(19) 0.19292(17) 0.0473(8) Uani 1 1 d .
N2 N -0.1639(2) -0.15573(19) 0.18136(17) 0.0461(8) Uani 1 1 d .
N3 N 0.5325(3) -0.03754(18) 0.32876(16) 0.0509(9) Uani 1 1 d .
N4 N 0.4124(3) -0.07886(19) 0.40817(17) 0.0532(9) Uani 1 1 d .
C1 C -0.2140(4) 0.0902(3) 0.3413(2) 0.0496(11) Uani 1 1 d .
C2 C -0.0119(3) 0.2141(2) 0.49046(19) 0.0380(9) Uani 1 1 d .
C3 C -0.0603(3) 0.1505(2) 0.4458(2) 0.0411(9) Uani 1 1 d .
C4 C -0.1614(3) 0.1593(2) 0.38813(19) 0.0410(9) Uani 1 1 d U
C5 C -0.2115(3) 0.2338(2) 0.3763(2) 0.0481(10) Uani 1 1 d U
H5 H -0.2755 0.2404 0.3375 0.058 Uiso 1 1 calc R
C6 C -0.1694(3) 0.3007(2) 0.4209(2) 0.0488(10) Uani 1 1 d .
C7 C -0.0701(3) 0.2891(2) 0.4805(2) 0.0417(9) Uani 1 1 d .
C8 C -0.0367(3) 0.3554(3) 0.5290(2) 0.0555(11) Uani 1 1 d .
H8 H 0.0249 0.3496 0.5696 0.067 Uiso 1 1 calc R
C9 C -0.0933(4) 0.4279(3) 0.5174(3) 0.0697(13) Uani 1 1 d .
H9 H -0.0697 0.4700 0.5506 0.084 Uiso 1 1 calc R
C10 C -0.1864(4) 0.4400(3) 0.4565(3) 0.0816(14) Uani 1 1 d .
H10 H -0.2219 0.4899 0.4478 0.098 Uiso 1 1 calc R
C11 C -0.2230(3) 0.3765(3) 0.4106(2) 0.0670(12) Uani 1 1 d .
H11 H -0.2858 0.3837 0.3711 0.080 Uiso 1 1 calc R
C12 C 0.0952(3) 0.2007(2) 0.55262(18) 0.0477(10) Uani 1 1 d .
H12A H 0.1135 0.1441 0.5544 0.057 Uiso 1 1 calc R
H12B H 0.0716 0.2149 0.6013 0.057 Uiso 1 1 calc R
C13 C 0.4137(4) 0.4045(2) 0.6550(2) 0.0513(11) Uani 1 1 d .
C14 C 0.2103(3) 0.2466(2) 0.54461(19) 0.0412(9) Uani 1 1 d .
C15 C 0.2568(3) 0.3021(2) 0.5988(2) 0.0471(10) Uani 1 1 d .
C16 C 0.3647(3) 0.3446(2) 0.59497(19) 0.0441(10) Uani 1 1 d .
C17 C 0.4252(3) 0.3282(2) 0.5355(2) 0.0508(10) Uani 1 1 d .
H17 H 0.4953 0.3560 0.5321 0.061 Uiso 1 1 calc R
C18 C 0.3856(3) 0.2712(2) 0.4794(2) 0.0468(10) Uani 1 1 d .
C19 C 0.2773(3) 0.2286(2) 0.48414(19) 0.0411(9) Uani 1 1 d .
C20 C 0.2435(3) 0.1687(2) 0.4292(2) 0.0469(10) Uani 1 1 d .
H20 H 0.1742 0.1397 0.4316 0.056 Uiso 1 1 calc R
C21 C 0.3097(3) 0.1519(2) 0.3721(2) 0.0578(11) Uani 1 1 d .
H21 H 0.2847 0.1121 0.3367 0.069 Uiso 1 1 calc R
C22 C 0.4145(3) 0.1945(3) 0.3670(2) 0.0622(12) Uani 1 1 d .
H22 H 0.4589 0.1832 0.3281 0.075 Uiso 1 1 calc R
C23 C 0.4512(3) 0.2525(3) 0.4190(2) 0.0607(12) Uani 1 1 d .
H23 H 0.5208 0.2805 0.4151 0.073 Uiso 1 1 calc R
C24 C -0.2453(3) -0.1299(2) 0.2244(2) 0.0482(10) Uani 1 1 d .
H24 H -0.2575 -0.1531 0.2704 0.058 Uiso 1 1 calc R
C25 C -0.2585(4) -0.0526(3) 0.1273(2) 0.0629(12) Uani 1 1 d .
H25 H -0.2826 -0.0116 0.0930 0.075 Uiso 1 1 calc R
C26 C -0.1721(4) -0.1065(3) 0.1195(2) 0.0628(12) Uani 1 1 d .
H26 H -0.1271 -0.1093 0.0798 0.075 Uiso 1 1 calc R
C27 C -0.0709(3) -0.2156(2) 0.20548(19) 0.0529(11) Uani 1 1 d .
H27A H -0.0369 -0.2334 0.1612 0.063 Uiso 1 1 calc R
H27B H -0.1067 -0.2616 0.2265 0.063 Uiso 1 1 calc R
C28 C 0.0279(3) -0.1831(3) 0.2648(2) 0.0460(10) Uani 1 1 d .
C29 C 0.0320(3) -0.1044(3) 0.2874(2) 0.0582(11) Uani 1 1 d .
H29 H -0.0247 -0.0688 0.2638 0.070 Uiso 1 1 calc R
C30 C 0.1196(3) -0.0769(3) 0.3451(2) 0.0648(12) Uani 1 1 d .
H30 H 0.1202 -0.0236 0.3601 0.078 Uiso 1 1 calc R
C31 C 0.2061(3) -0.1289(3) 0.3803(2) 0.0576(12) Uani 1 1 d .
C32 C 0.2029(4) -0.2071(3) 0.3564(2) 0.0679(13) Uani 1 1 d .
H32 H 0.2615 -0.2421 0.3787 0.081 Uiso 1 1 calc R
C33 C 0.1144(3) -0.2355(3) 0.2998(2) 0.0579(11) Uani 1 1 d .
H33 H 0.1131 -0.2890 0.2855 0.069 Uiso 1 1 calc R
C34 C 0.3028(3) -0.0984(3) 0.4406(2) 0.0757(14) Uani 1 1 d .
H34A H 0.2749 -0.0510 0.4640 0.091 Uiso 1 1 calc R
H34B H 0.3210 -0.1386 0.4800 0.091 Uiso 1 1 calc R
C35 C 0.4217(3) -0.0504(2) 0.3383(2) 0.0552(11) Uani 1 1 d .
H35 H 0.3566 -0.0408 0.3009 0.066 Uiso 1 1 calc R
C36 C 0.5981(3) -0.0603(2) 0.3972(2) 0.0640(13) Uani 1 1 d .
H36 H 0.6807 -0.0585 0.4082 0.077 Uiso 1 1 calc R
C37 C 0.5251(3) -0.0856(2) 0.4463(2) 0.0627(12) Uani 1 1 d .
H37 H 0.5475 -0.1039 0.4959 0.075 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'
O O 0.0106 0.0060 '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'
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
O5 Zn1 O1 100.26(11) 4_465 .
O5 Zn1 N3 128.08(11) 4_465 1_455
O1 Zn1 N3 103.67(11) . 1_455
O5 Zn1 N1 100.16(11) 4_465 .
O1 Zn1 N1 114.67(11) . .
N3 Zn1 N1 110.18(13) 1_455 .
C1 O1 Zn1 120.5(3) . .
C13 O5 Zn1 119.6(3) . 4_666
C24 N1 C25 105.0(3) . .
C24 N1 Zn1 128.2(3) . .
C25 N1 Zn1 123.7(3) . .
C24 N2 C26 106.8(3) . .
C24 N2 C27 125.0(3) . .
C26 N2 C27 127.2(3) . .
C35 N3 C36 104.2(3) . .
C35 N3 Zn1 130.9(3) . 1_655
C36 N3 Zn1 124.6(3) . 1_655
C35 N4 C37 106.9(3) . .
C35 N4 C34 128.3(3) . .
C37 N4 C34 124.8(3) . .
O2 C1 O1 123.0(4) . .
O2 C1 C4 118.8(4) . .
O1 C1 C4 118.1(4) . .
C3 C2 C7 118.0(3) . .
C3 C2 C12 120.1(3) . .
C7 C2 C12 121.7(3) . .
O3 C3 C2 118.2(3) . .
O3 C3 C4 119.4(3) . .
C2 C3 C4 122.4(4) . .
C5 C4 C3 118.3(3) . .
C5 C4 C1 119.7(4) . .
C3 C4 C1 122.0(4) . .
C4 C5 C6 122.4(4) . .
C11 C6 C5 122.6(4) . .
C11 C6 C7 119.5(4) . .
C5 C6 C7 117.9(4) . .
C2 C7 C8 122.5(4) . .
C2 C7 C6 120.8(3) . .
C8 C7 C6 116.7(4) . .
C9 C8 C7 121.5(4) . .
C8 C9 C10 121.5(4) . .
C11 C10 C9 118.2(4) . .
C10 C11 C6 122.5(4) . .
C2 C12 C14 117.1(3) . .
O5 C13 O4 123.0(4) . .
O5 C13 C16 118.6(4) . .
O4 C13 C16 118.4(4) . .
C15 C14 C19 118.0(3) . .
C15 C14 C12 120.8(3) . .
C19 C14 C12 121.0(3) . .
O6 C15 C14 118.7(3) . .
O6 C15 C16 118.3(3) . .
C14 C15 C16 122.9(3) . .
C17 C16 C15 118.0(4) . .
C17 C16 C13 120.1(3) . .
C15 C16 C13 121.9(3) . .
C16 C17 C18 122.4(3) . .
C17 C18 C23 122.2(4) . .
C17 C18 C19 119.0(3) . .
C23 C18 C19 118.8(4) . .
C20 C19 C14 123.0(3) . .
C20 C19 C18 117.5(3) . .
C14 C19 C18 119.5(3) . .
C21 C20 C19 122.0(3) . .
C20 C21 C22 120.3(4) . .
C23 C22 C21 119.8(4) . .
C22 C23 C18 121.6(4) . .
N1 C24 N2 111.5(3) . .
C26 C25 N1 110.2(4) . .
C25 C26 N2 106.6(3) . .
N2 C27 C28 112.4(3) . .
C29 C28 C33 118.8(4) . .
C29 C28 C27 122.3(4) . .
C33 C28 C27 118.8(4) . .
C28 C29 C30 121.3(4) . .
C31 C30 C29 120.1(4) . .
C32 C31 C30 118.3(4) . .
C32 C31 C34 121.7(4) . .
C30 C31 C34 119.9(5) . .
C31 C32 C33 122.0(4) . .
C28 C33 C32 119.4(4) . .
N4 C34 C31 111.5(3) . .
N3 C35 N4 112.6(3) . .
C37 C36 N3 110.4(3) . .
C36 C37 N4 106.0(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O5 1.956(2) 4_465
Zn1 O1 1.966(3) .
Zn1 N3 1.993(3) 1_455
Zn1 N1 2.002(3) .
O1 C1 1.280(4) .
O2 C1 1.272(4) .
O3 C3 1.369(4) .
O4 C13 1.260(4) .
O5 C13 1.260(4) .
O5 Zn1 1.956(2) 4_666
O6 C15 1.372(3) .
N1 C24 1.327(4) .
N1 C25 1.370(4) .
N2 C24 1.352(4) .
N2 C26 1.363(4) .
N2 C27 1.473(4) .
N3 C35 1.311(4) .
N3 C36 1.380(4) .
N3 Zn1 1.993(3) 1_655
N4 C35 1.344(4) .
N4 C37 1.360(4) .
N4 C34 1.481(4) .
C1 C4 1.495(5) .
C2 C3 1.390(4) .
C2 C7 1.416(5) .
C2 C12 1.531(4) .
C3 C4 1.427(4) .
C4 C5 1.373(5) .
C5 C6 1.411(5) .
C6 C11 1.408(5) .
C6 C7 1.438(5) .
C7 C8 1.421(5) .
C8 C9 1.375(5) .
C9 C10 1.408(5) .
C10 C11 1.365(5) .
C12 C14 1.539(4) .
C13 C16 1.507(5) .
C14 C15 1.383(4) .
C14 C19 1.434(4) .
C15 C16 1.426(4) .
C16 C17 1.368(4) .
C17 C18 1.402(4) .
C18 C23 1.426(4) .
C18 C19 1.434(4) .
C19 C20 1.410(4) .
C20 C21 1.375(4) .
C21 C22 1.402(5) .
C22 C23 1.360(5) .
C25 C26 1.354(5) .
C27 C28 1.519(5) .
C28 C29 1.375(5) .
C28 C33 1.391(5) .
C29 C30 1.395(5) .
C30 C31 1.389(5) .
C31 C32 1.373(5) .
C31 C34 1.503(5) .
C32 C33 1.394(5) .
C36 C37 1.354(4) .
