#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:14:06 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179563 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/32/4503208.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_4503208
loop_
_publ_author_name
'Qi, Yan'
'Luo, Feng'
'Che, Yunxia'
'Zheng, Jimin'
_publ_section_title
;
 Hydrothermal Synthesis of Metal−Organic Frameworks Based on
 Aromatic Polycarboxylate and Flexible Bis(imidazole) Ligands
;
_journal_issue                   2
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              606
_journal_paper_doi               10.1021/cg700758c
_journal_volume                  8
_journal_year                    2008
_chemical_formula_sum            'C14 H13 N2 O7 Zn'
_chemical_formula_weight         386.63
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.59(3)
_cell_angle_beta                 100.37(3)
_cell_angle_gamma                102.60(3)
_cell_formula_units_Z            2
_cell_length_a                   8.7582(18)
_cell_length_b                   8.8731(18)
_cell_length_c                   10.210(2)
_cell_measurement_reflns_used    7064
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      3.35
_cell_volume                     753.9(3)
_computing_cell_refinement       'RAXIS-RAPID Auto(Bruker, 2001)'
_computing_data_collection       'RAXIS-RAPID Auto(Bruker, 2001)'
_computing_data_reduction        'RAXIS-RAPID Auto(Bruker, 2001)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'rigaku r-axis rapid IP area detector'
_diffrn_measurement_method       oscillation
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_av_sigmaI/netI    0.0387
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7533
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         3.35
_diffrn_source                   'rotating anode'
_exptl_absorpt_coefficient_mu    1.670
_exptl_absorpt_correction_T_max  0.6272
_exptl_absorpt_correction_T_min  0.5024
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.703
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             394
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.31
_refine_diff_density_max         0.330
_refine_diff_density_min         -0.545
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    ref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     239
_refine_ls_number_reflns         3447
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0290
_refine_ls_R_factor_gt           0.0271
_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)+(0.0405P)²+0.2614P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0788
_refine_ls_wR_factor_ref         0.0799
_reflns_number_gt                3225
_reflns_number_total             3447
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg700758c-file002.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4503208
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8092(2) 0.4558(2) 0.33036(16) 0.0236(3) Uani 1 1 d . . .
C2 C 0.7166(2) 0.4044(2) 0.18856(16) 0.0236(3) Uani 1 1 d . . .
C3 C 0.7759(2) 0.4669(2) 0.08327(16) 0.0239(3) Uani 1 1 d . . .
H3 H 0.8716 0.5428 0.1011 0.029 Uiso 1 1 calc R . .
C4 C 0.6927(2) 0.4166(2) -0.04892(16) 0.0252(3) Uani 1 1 d . . .
C5 C 0.5497(2) 0.3043(2) -0.07450(17) 0.0287(4) Uani 1 1 d . . .
H5 H 0.4933 0.2708 -0.1626 0.034 Uiso 1 1 calc R . .
C6 C 0.4901(2) 0.2415(2) 0.03072(18) 0.0290(4) Uani 1 1 d . . .
C7 C 0.5729(2) 0.2921(2) 0.16258(17) 0.0269(4) Uani 1 1 d . . .
H7 H 0.5324 0.2509 0.2331 0.032 Uiso 1 1 calc R . .
C8 C 0.7621(2) 0.4798(2) -0.16173(17) 0.0271(4) Uani 1 1 d . . .
C9 C 0.3375(2) 0.1188(3) -0.00053(19) 0.0358(4) Uani 1 1 d . . .
C10 C 0.7580(3) 0.7859(2) 0.4933(2) 0.0356(4) Uani 1 1 d . . .
H10 H 0.6878 0.7192 0.4210 0.043 Uiso 1 1 calc R . .
C11 C 0.9331(3) 0.8729(3) 0.6762(2) 0.0386(5) Uani 1 1 d . . .
H11 H 1.0073 0.8770 0.7549 0.046 Uiso 1 1 calc R . .
C12 C 0.8924(3) 0.9969(3) 0.6264(2) 0.0428(5) Uani 1 1 d . . .
H12 H 0.9325 1.1010 0.6639 0.051 Uiso 1 1 calc R . .
C13 C 0.6905(3) 1.0296(3) 0.4253(2) 0.0451(5) Uani 1 1 d . . .
H13A H 0.7038 1.0099 0.3334 0.054 Uiso 1 1 calc R A 1
H13B H 0.7319 1.1403 0.4568 0.054 Uiso 1 1 calc R A 1
C14 C 0.5136(5) 0.9832(5) 0.4290(4) 0.0383(13) Uani 0.583(9) 1 d P . 1
H14A H 0.4557 1.0405 0.3700 0.046 Uiso 0.583(9) 1 calc PR . 1
H14B H 0.4721 0.8728 0.3962 0.046 Uiso 0.583(9) 1 calc PR . 1
C14' C 0.5599(8) 1.0721(7) 0.4937(7) 0.0407(19) Uani 0.417(9) 1 d P . 2
H14C H 0.6085 1.1302 0.5823 0.049 Uiso 0.417(9) 1 calc PR . 2
H14D H 0.5061 1.1380 0.4412 0.049 Uiso 0.417(9) 1 calc PR . 2
H5A H 0.227(2) -0.028(3) 0.082(3) 0.062(9) Uiso 1 1 d D . .
H8A H 0.002(4) 0.762(3) -0.005(2) 0.078(11) Uiso 1 1 d D . .
H8B H -0.029(3) 0.871(4) 0.079(3) 0.066(10) Uiso 1 1 d D . .
N1 N 0.8477(2) 0.73964(19) 0.59227(15) 0.0301(3) Uani 1 1 d . . .
N2 N 0.7810(2) 0.9406(2) 0.51044(17) 0.0346(4) Uani 1 1 d . . .
O1 O 0.73909(17) 0.41605(16) 0.42318(12) 0.0308(3) Uani 1 1 d . . .
O2 O 0.94972(16) 0.53848(16) 0.34914(12) 0.0289(3) Uani 1 1 d . . .
O3 O 0.87708(18) 0.59493(18) -0.13885(13) 0.0365(3) Uani 1 1 d . . .
O4 O 0.70045(18) 0.40912(17) -0.28061(12) 0.0351(3) Uani 1 1 d . . .
O5 O 0.3140(2) 0.0409(2) 0.09936(16) 0.0493(4) Uani 1 1 d D . .
O6 O 0.2457(2) 0.0959(2) -0.10839(15) 0.0534(5) Uani 1 1 d . . .
O8 O 0.0461(2) 0.8327(2) 0.06074(19) 0.0498(4) Uani 1 1 d D . .
Zn1 Zn 0.84298(2) 0.51822(2) 0.611265(17) 0.02424(9) Uani 1 1 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'
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
O1 C1 O2 124.23(15) . .
O1 C1 C2 117.37(16) . .
O2 C1 C2 118.38(16) . .
C3 C2 C7 120.04(15) . .
C3 C2 C1 120.05(16) . .
C7 C2 C1 119.90(16) . .
C2 C3 C4 120.35(16) . .
C2 C3 H3 119.8 . .
C4 C3 H3 119.8 . .
C5 C4 C3 119.47(16) . .
C5 C4 C8 120.85(15) . .
C3 C4 C8 119.64(16) . .
C4 C5 C6 120.31(16) . .
C4 C5 H5 119.8 . .
C6 C5 H5 119.8 . .
C7 C6 C5 120.17(17) . .
C7 C6 C9 120.90(17) . .
C5 C6 C9 118.93(16) . .
C6 C7 C2 119.65(17) . .
C6 C7 H7 120.2 . .
C2 C7 H7 120.2 . .
O3 C8 O4 121.82(17) . .
O3 C8 C4 120.58(16) . .
O4 C8 C4 117.59(16) . .
O3 C8 Zn1 73.58(10) . 1_554
O4 C8 Zn1 48.35(9) . 1_554
C4 C8 Zn1 165.14(13) . 1_554
O6 C9 O5 124.4(2) . .
O6 C9 C6 122.3(2) . .
O5 C9 C6 113.36(17) . .
N1 C10 N2 111.14(18) . .
N1 C10 H10 124.4 . .
N2 C10 H10 124.4 . .
C12 C11 N1 109.00(19) . .
C12 C11 H11 125.5 . .
N1 C11 H11 125.5 . .
C11 C12 N2 106.88(19) . .
C11 C12 H12 126.6 . .
N2 C12 H12 126.6 . .
N2 C13 C14 110.7(2) . .
N2 C13 C14' 109.6(3) . .
C14 C13 C14' 35.8(3) . .
N2 C13 H13A 109.5 . .
C14 C13 H13A 109.5 . .
C14' C13 H13A 135.8 . .
N2 C13 H13B 109.5 . .
C14 C13 H13B 109.5 . .
C14' C13 H13B 76.9 . .
H13A C13 H13B 108.1 . .
C14 C14 C13 111.4(4) 2_676 .
C14 C14 H14A 109.4 2_676 .
C13 C14 H14A 109.4 . .
C14 C14 H14B 109.4 2_676 .
C13 C14 H14B 109.4 . .
H14A C14 H14B 108.0 . .
C14' C14' C13 110.7(6) 2_676 .
C14' C14' H14C 109.5 2_676 .
C13 C14' H14C 109.5 . .
C14' C14' H14D 109.5 2_676 .
C13 C14' H14D 109.5 . .
H14C C14' H14D 108.1 . .
C10 N1 C11 105.83(17) . .
C10 N1 Zn1 124.49(14) . .
C11 N1 Zn1 129.61(14) . .
C10 N2 C12 107.15(18) . .
C10 N2 C13 125.3(2) . .
C12 N2 C13 127.3(2) . .
C1 O1 Zn1 117.77(12) . .
C1 O2 Zn1 130.64(12) . 2_766
C8 O4 Zn1 102.76(12) . 1_554
C9 O5 H5A 113(2) . .
H8A O8 H8B 105(3) . .
O2 Zn1 O4 108.97(6) 2_766 1_556
O2 Zn1 N1 117.24(7) 2_766 .
O4 Zn1 N1 119.12(7) 1_556 .
O2 Zn1 O1 105.84(6) 2_766 .
O4 Zn1 O1 102.87(6) 1_556 .
N1 Zn1 O1 100.36(7) . .
O2 Zn1 C8 97.92(6) 2_766 1_556
O4 Zn1 C8 28.89(6) 1_556 1_556
N1 Zn1 C8 105.12(7) . 1_556
O1 Zn1 C8 131.70(6) . 1_556
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.257(2) .
C1 O2 1.258(2) .
C1 C2 1.500(2) .
C2 C3 1.387(2) .
C2 C7 1.389(3) .
C3 C4 1.392(2) .
C3 H3 0.9300 .
C4 C5 1.384(3) .
C4 C8 1.497(2) .
C5 C6 1.389(3) .
C5 H5 0.9300 .
C6 C7 1.389(2) .
C6 C9 1.489(3) .
C7 H7 0.9300 .
C8 O3 1.238(2) .
C8 O4 1.275(2) .
C8 Zn1 2.5748(18) 1_554
C9 O6 1.211(3) .
C9 O5 1.308(3) .
C10 N1 1.320(3) .
C10 N2 1.332(3) .
C10 H10 0.9300 .
C11 C12 1.346(3) .
C11 N1 1.370(3) .
C11 H11 0.9300 .
C12 N2 1.363(3) .
C12 H12 0.9300 .
C13 N2 1.472(3) .
C13 C14 1.522(5) .
C13 C14' 1.537(6) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 C14 1.522(8) 2_676
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C14' C14' 1.499(12) 2_676
C14' H14C 0.9700 .
C14' H14D 0.9700 .
N1 Zn1 1.9852(17) .
O1 Zn1 2.0024(14) .
O2 Zn1 1.9715(14) 2_766
O4 Zn1 1.9727(15) 1_554
O5 H5A 0.843(10) .
O8 H8A 0.843(10) .
O8 H8B 0.850(10) .
Zn1 O2 1.9715(14) 2_766
Zn1 O4 1.9727(15) 1_556
Zn1 C8 2.5748(18) 1_556
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
O1 C1 C2 C3 168.45(17) .
O2 C1 C2 C3 -9.9(3) .
O1 C1 C2 C7 -12.8(3) .
O2 C1 C2 C7 168.93(17) .
C7 C2 C3 C4 -0.6(3) .
C1 C2 C3 C4 178.21(16) .
C2 C3 C4 C5 0.4(3) .
C2 C3 C4 C8 -177.18(17) .
C3 C4 C5 C6 -0.5(3) .
C8 C4 C5 C6 177.14(18) .
C4 C5 C6 C7 0.6(3) .
C4 C5 C6 C9 -178.85(19) .
C5 C6 C7 C2 -0.7(3) .
C9 C6 C7 C2 178.70(19) .
C3 C2 C7 C6 0.7(3) .
C1 C2 C7 C6 -178.06(17) .
C5 C4 C8 O3 169.8(2) .
C3 C4 C8 O3 -12.7(3) .
C5 C4 C8 O4 -11.6(3) .
C3 C4 C8 O4 166.00(18) .
C5 C4 C8 Zn1 -28.9(6) 1_554
C3 C4 C8 Zn1 148.7(4) 1_554
C7 C6 C9 O6 163.7(2) .
C5 C6 C9 O6 -16.8(3) .
C7 C6 C9 O5 -16.0(3) .
C5 C6 C9 O5 163.5(2) .
N1 C11 C12 N2 -0.1(3) .
N2 C13 C14 C14 61.0(5) 2_676
C14' C13 C14 C14 -34.2(4) 2_676
N2 C13 C14' C14' -63.9(7) 2_676
C14 C13 C14' C14' 34.6(5) 2_676
N2 C10 N1 C11 -0.4(2) .
N2 C10 N1 Zn1 176.85(14) .
C12 C11 N1 C10 0.3(3) .
C12 C11 N1 Zn1 -176.76(16) .
N1 C10 N2 C12 0.4(3) .
N1 C10 N2 C13 -174.47(19) .
C11 C12 N2 C10 -0.1(3) .
C11 C12 N2 C13 174.5(2) .
C14 C13 N2 C10 60.9(3) .
C14' C13 N2 C10 99.1(4) .
C14 C13 N2 C12 -112.9(3) .
C14' C13 N2 C12 -74.7(4) .
O2 C1 O1 Zn1 10.4(2) .
C2 C1 O1 Zn1 -167.85(12) .
O1 C1 O2 Zn1 81.8(2) 2_766
C2 C1 O2 Zn1 -99.99(17) 2_766
O3 C8 O4 Zn1 4.5(2) 1_554
C4 C8 O4 Zn1 -174.13(14) 1_554
C10 N1 Zn1 O2 132.74(17) 2_766
C11 N1 Zn1 O2 -50.7(2) 2_766
C10 N1 Zn1 O4 -92.40(18) 1_556
C11 N1 Zn1 O4 84.2(2) 1_556
C10 N1 Zn1 O1 18.77(19) .
C11 N1 Zn1 O1 -164.65(18) .
C10 N1 Zn1 C8 -119.81(18) 1_556
C11 N1 Zn1 C8 56.8(2) 1_556
C1 O1 Zn1 O2 -61.65(14) 2_766
C1 O1 Zn1 O4 -175.95(14) 1_556
C1 O1 Zn1 N1 60.74(15) .
C1 O1 Zn1 C8 -178.06(12) 1_556
