#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:27:18 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179664 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/17/4511712.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_4511712
loop_
_publ_author_name
'Chen, Shui-Sheng'
'Liu, Qing'
'Zhao, Yue'
'Qiao, Rui'
'Sheng, Liang-Quan'
'Liu, Zhao-Di'
'Yang, Song'
'Song, Cong-Fu'
_publ_section_title
;
 New Metal--Organic Frameworks Constructed from the
 4-Imidazole-Carboxylate Ligand: Structural Diversities, Luminescence, and
 Gas Adsorption Properties
;
_journal_issue                   8
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3727
_journal_paper_doi               10.1021/cg401811c
_journal_volume                  14
_journal_year                    2014
_chemical_formula_moiety         'C20 H14 N4 O4 Zn, H2 O'
_chemical_formula_sum            'C20 H16 N4 O5 Zn'
_chemical_formula_weight         457.74
_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                113.5220(10)
_cell_angle_beta                 92.8570(10)
_cell_angle_gamma                105.5860(10)
_cell_formula_units_Z            2
_cell_length_a                   8.4831(5)
_cell_length_b                   10.0600(6)
_cell_length_c                   12.0787(7)
_cell_measurement_reflns_used    7666
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.58
_cell_measurement_theta_min      2.85
_cell_volume                     895.88(9)
_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      296(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.0197
_diffrn_reflns_av_sigmaI/netI    0.0212
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            11001
_diffrn_reflns_theta_full        27.58
_diffrn_reflns_theta_max         27.58
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    1.416
_exptl_absorpt_correction_T_max  0.8157
_exptl_absorpt_correction_T_min  0.7553
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.697
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.628
_refine_diff_density_min         -0.926
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         4091
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0313
_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)+(0.0960P)²+0.4694P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1109
_refine_ls_wR_factor_ref         0.1339
_reflns_number_gt                3747
_reflns_number_total             4091
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg401811c_si_002.cif
_cod_data_source_block           1002542
_cod_depositor_comments
'Adding full bibliography for 4511704--4511714.cif.'
_cod_original_cell_volume        895.87(9)
_cod_database_code               4511712
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
Zn1 Zn 0.75142(2) 0.00347(2) 0.749893(18) 0.02332(13) Uani 1 1 d .
C1 C 1.3277(4) 0.5598(3) 0.9488(2) 0.0452(7) Uani 1 1 d .
H1 H 1.3823 0.5800 0.8896 0.054 Uiso 1 1 calc R
C2 C 1.2139(4) 0.4173(3) 0.9169(2) 0.0425(6) Uani 1 1 d .
H2 H 1.1937 0.3428 0.8367 0.051 Uiso 1 1 calc R
C3 C 1.1300(3) 0.3844(2) 1.0023(2) 0.0234(4) Uani 1 1 d .
C4 C 1.1687(3) 0.4947(3) 1.1231(2) 0.0291(5) Uani 1 1 d .
H4 H 1.1171 0.4729 1.1827 0.035 Uiso 1 1 calc R
C5 C 1.2840(3) 0.6375(3) 1.1553(2) 0.0284(5) Uani 1 1 d .
H5 H 1.3095 0.7102 1.2365 0.034 Uiso 1 1 calc R
C6 C 1.3614(3) 0.6728(2) 1.0677(2) 0.0237(4) Uani 1 1 d .
C7 C 1.4745(3) 0.8254(2) 1.09613(19) 0.0243(4) Uani 1 1 d .
C8 C 1.6122(3) 0.8627(3) 1.0479(2) 0.0316(5) Uani 1 1 d .
H8 H 1.6558 0.7954 0.9902 0.038 Uiso 1 1 calc R
C9 C 1.5752(3) 1.0723(3) 1.1768(2) 0.0319(5) Uani 1 1 d .
H9 H 1.5902 1.1755 1.2231 0.038 Uiso 1 1 calc R
C10 C 0.9938(3) 0.2346(2) 0.9635(2) 0.0266(4) Uani 1 1 d .
C11 C 0.6142(3) -0.3694(2) 0.3626(2) 0.0315(5) Uani 1 1 d .
H11 H 0.7123 -0.3619 0.3310 0.038 Uiso 1 1 calc R
C12 C 0.4999(3) -0.5113(2) 0.3322(2) 0.0312(5) Uani 1 1 d .
H12 H 0.5226 -0.5985 0.2800 0.037 Uiso 1 1 calc R
C13 C 0.3533(3) -0.5267(2) 0.3774(2) 0.0230(4) Uani 1 1 d .
C14 C 0.3216(3) -0.3953(2) 0.4570(2) 0.0258(4) Uani 1 1 d .
H14 H 0.2241 -0.4035 0.4894 0.031 Uiso 1 1 calc R
C15 C 0.4360(3) -0.2518(2) 0.4882(2) 0.0250(4) Uani 1 1 d .
H15 H 0.4142 -0.1647 0.5415 0.030 Uiso 1 1 calc R
C16 C 0.5821(3) -0.2376(2) 0.4405(2) 0.0223(4) Uani 1 1 d .
C17 C 0.7060(3) -0.0884(2) 0.47034(19) 0.0231(4) Uani 1 1 d .
C18 C 0.7827(3) -0.0368(3) 0.3923(2) 0.0274(5) Uani 1 1 d .
H18 H 0.7638 -0.0884 0.3072 0.033 Uiso 1 1 calc R
C19 C 0.8816(3) 0.1373(2) 0.5804(2) 0.0275(4) Uani 1 1 d .
H19 H 0.9440 0.2273 0.6469 0.033 Uiso 1 1 calc R
C20 C 0.2362(3) -0.6845(2) 0.3464(2) 0.0256(4) Uani 1 1 d .
N1 N 0.7692(2) 0.0232(2) 0.58960(16) 0.0244(4) Uani 1 1 d .
N2 N 0.8936(3) 0.1062(2) 0.4633(2) 0.0287(4) Uani 1 1 d .
H2A H 0.9584 0.1646 0.4371 0.034 Uiso 1 1 calc R
N3 N 1.4517(2) 0.9596(2) 1.17818(17) 0.0259(4) Uani 1 1 d .
N4 N 1.6741(3) 1.0194(2) 1.1014(2) 0.0342(5) Uani 1 1 d .
H4A H 1.7618 1.0735 1.0882 0.041 Uiso 1 1 calc R
O1 O 0.9226(3) 0.2054(2) 1.0413(2) 0.0459(5) Uani 1 1 d .
O2 O 0.9610(2) 0.14926(19) 0.84780(16) 0.0361(4) Uani 1 1 d .
O3 O 0.1049(2) -0.6992(2) 0.38712(19) 0.0401(5) Uani 1 1 d .
O4 O 0.2872(2) -0.79283(17) 0.27863(17) 0.0350(4) Uani 1 1 d .
O5 O 0.8707(4) 0.4158(5) 0.2934(3) 0.0965(11) Uani 1 1 d .
H5A H 0.8708 0.3672 0.2204 0.145 Uiso 1 1 d R
H5B H 0.9222 0.3745 0.3213 0.145 Uiso 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'
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
O2 Zn1 O4 117.18(8) . 2_646
O2 Zn1 N3 115.01(8) . 2_767
O4 Zn1 N3 100.27(7) 2_646 2_767
O2 Zn1 N1 100.02(8) . .
O4 Zn1 N1 109.90(7) 2_646 .
N3 Zn1 N1 115.12(7) 2_767 .
C2 C1 C6 120.9(2) . .
C2 C1 H1 119.6 . .
C6 C1 H1 119.6 . .
C3 C2 C1 120.9(2) . .
C3 C2 H2 119.5 . .
C1 C2 H2 119.5 . .
C2 C3 C4 118.5(2) . .
C2 C3 C10 120.3(2) . .
C4 C3 C10 121.1(2) . .
C3 C4 C5 120.4(2) . .
C3 C4 H4 119.8 . .
C5 C4 H4 119.8 . .
C6 C5 C4 120.7(2) . .
C6 C5 H5 119.7 . .
C4 C5 H5 119.7 . .
C1 C6 C5 118.4(2) . .
C1 C6 C7 119.3(2) . .
C5 C6 C7 122.3(2) . .
C8 C7 N3 108.46(19) . .
C8 C7 C6 128.1(2) . .
N3 C7 C6 123.44(19) . .
C7 C8 N4 106.4(2) . .
C7 C8 H8 126.8 . .
N4 C8 H8 126.8 . .
N4 C9 N3 111.5(2) . .
N4 C9 H9 124.3 . .
N3 C9 H9 124.3 . .
O1 C10 O2 125.9(2) . .
O1 C10 C3 119.6(2) . .
O2 C10 C3 114.5(2) . .
C12 C11 C16 119.9(2) . .
C12 C11 H11 120.0 . .
C16 C11 H11 120.0 . .
C13 C12 C11 121.6(2) . .
C13 C12 H12 119.2 . .
C11 C12 H12 119.2 . .
C12 C13 C14 118.7(2) . .
C12 C13 C20 119.62(19) . .
C14 C13 C20 121.5(2) . .
C15 C14 C13 120.1(2) . .
C15 C14 H14 120.0 . .
C13 C14 H14 120.0 . .
C16 C15 C14 120.7(2) . .
C16 C15 H15 119.7 . .
C14 C15 H15 119.7 . .
C15 C16 C11 118.9(2) . .
C15 C16 C17 122.6(2) . .
C11 C16 C17 118.5(2) . .
C18 C17 N1 108.35(18) . .
C18 C17 C16 128.3(2) . .
N1 C17 C16 123.31(18) . .
C17 C18 N2 107.0(2) . .
C17 C18 H18 126.5 . .
N2 C18 H18 126.5 . .
N1 C19 N2 111.34(19) . .
N1 C19 H19 124.3 . .
N2 C19 H19 124.3 . .
O3 C20 O4 125.9(2) . .
O3 C20 C13 120.0(2) . .
O4 C20 C13 114.1(2) . .
C19 N1 C17 106.09(17) . .
C19 N1 Zn1 123.21(15) . .
C17 N1 Zn1 128.66(14) . .
C19 N2 C18 107.22(19) . .
C19 N2 H2A 126.4 . .
C18 N2 H2A 126.4 . .
C9 N3 C7 105.68(18) . .
C9 N3 Zn1 121.81(15) . 2_767
C7 N3 Zn1 130.24(14) . 2_767
C9 N4 C8 108.0(2) . .
C9 N4 H4A 126.0 . .
C8 N4 H4A 126.0 . .
C10 O2 Zn1 128.05(16) . .
C20 O4 Zn1 135.26(15) . 2_646
H5A O5 H5B 98.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O2 1.9277(17) .
Zn1 O4 1.9363(16) 2_646
Zn1 N3 2.0239(18) 2_767
Zn1 N1 2.0325(18) .
C1 C2 1.383(3) .
C1 C6 1.385(3) .
C1 H1 0.9300 .
C2 C3 1.379(3) .
C2 H2 0.9300 .
C3 C4 1.391(3) .
C3 C10 1.507(3) .
C4 C5 1.390(3) .
C4 H4 0.9300 .
C5 C6 1.386(3) .
C5 H5 0.9300 .
C6 C7 1.466(3) .
C7 C8 1.361(3) .
C7 N3 1.391(3) .
C8 N4 1.373(3) .
C8 H8 0.9300 .
C9 N4 1.322(3) .
C9 N3 1.327(3) .
C9 H9 0.9300 .
C10 O1 1.231(3) .
C10 O2 1.282(3) .
C11 C12 1.384(3) .
C11 C16 1.393(3) .
C11 H11 0.9300 .
C12 C13 1.379(3) .
C12 H12 0.9300 .
C13 C14 1.395(3) .
C13 C20 1.513(3) .
C14 C15 1.394(3) .
C14 H14 0.9300 .
C15 C16 1.389(3) .
C15 H15 0.9300 .
C16 C17 1.474(3) .
C17 C18 1.360(3) .
C17 N1 1.390(3) .
C18 N2 1.378(3) .
C18 H18 0.9300 .
C19 N1 1.327(3) .
C19 N2 1.337(3) .
C19 H19 0.9300 .
C20 O3 1.236(3) .
C20 O4 1.273(3) .
N2 H2A 0.8600 .
N3 Zn1 2.0239(18) 2_767
N4 H4A 0.8600 .
O4 Zn1 1.9363(16) 2_646
O5 H5A 0.8200 .
O5 H5B 0.8200 .
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
_geom_torsion_site_symmetry_4
C6 C1 C2 C3 0.5(5) . .
C1 C2 C3 C4 -3.5(4) . .
C1 C2 C3 C10 173.7(3) . .
C2 C3 C4 C5 3.0(4) . .
C10 C3 C4 C5 -174.2(2) . .
C3 C4 C5 C6 0.5(4) . .
C2 C1 C6 C5 2.9(4) . .
C2 C1 C6 C7 -176.0(3) . .
C4 C5 C6 C1 -3.4(4) . .
C4 C5 C6 C7 175.5(2) . .
C1 C6 C7 C8 -35.3(4) . .
C5 C6 C7 C8 145.9(3) . .
C1 C6 C7 N3 142.7(3) . .
C5 C6 C7 N3 -36.1(3) . .
N3 C7 C8 N4 0.6(3) . .
C6 C7 C8 N4 178.8(2) . .
C2 C3 C10 O1 178.3(3) . .
C4 C3 C10 O1 -4.6(3) . .
C2 C3 C10 O2 -3.1(3) . .
C4 C3 C10 O2 174.0(2) . .
C16 C11 C12 C13 -0.1(4) . .
C11 C12 C13 C14 -1.0(4) . .
C11 C12 C13 C20 -177.1(2) . .
C12 C13 C14 C15 0.9(3) . .
C20 C13 C14 C15 177.0(2) . .
C13 C14 C15 C16 0.1(3) . .
C14 C15 C16 C11 -1.1(3) . .
C14 C15 C16 C17 179.7(2) . .
C12 C11 C16 C15 1.1(4) . .
C12 C11 C16 C17 -179.6(2) . .
C15 C16 C17 C18 -132.5(3) . .
C11 C16 C17 C18 48.3(3) . .
C15 C16 C17 N1 50.3(3) . .
C11 C16 C17 N1 -128.9(2) . .
N1 C17 C18 N2 0.2(3) . .
C16 C17 C18 N2 -177.3(2) . .
C12 C13 C20 O3 179.6(2) . .
C14 C13 C20 O3 3.6(3) . .
C12 C13 C20 O4 0.2(3) . .
C14 C13 C20 O4 -175.8(2) . .
N2 C19 N1 C17 0.3(2) . .
N2 C19 N1 Zn1 165.34(15) . .
C18 C17 N1 C19 -0.3(2) . .
C16 C17 N1 C19 177.3(2) . .
C18 C17 N1 Zn1 -164.25(16) . .
C16 C17 N1 Zn1 13.4(3) . .
O2 Zn1 N1 C19 -14.22(18) . .
O4 Zn1 N1 C19 -138.09(17) 2_646 .
N3 Zn1 N1 C19 109.63(17) 2_767 .
O2 Zn1 N1 C17 147.22(18) . .
O4 Zn1 N1 C17 23.36(19) 2_646 .
N3 Zn1 N1 C17 -88.93(18) 2_767 .
N1 C19 N2 C18 -0.2(3) . .
C17 C18 N2 C19 0.0(3) . .
N4 C9 N3 C7 -0.5(3) . .
N4 C9 N3 Zn1 -165.09(17) . 2_767
C8 C7 N3 C9 0.0(3) . .
C6 C7 N3 C9 -178.4(2) . .
C8 C7 N3 Zn1 162.71(18) . 2_767
C6 C7 N3 Zn1 -15.6(3) . 2_767
N3 C9 N4 C8 0.9(3) . .
C7 C8 N4 C9 -0.9(3) . .
O1 C10 O2 Zn1 28.4(4) . .
C3 C10 O2 Zn1 -150.09(16) . .
O4 Zn1 O2 C10 -94.3(2) 2_646 .
N3 Zn1 O2 C10 23.1(2) 2_767 .
N1 Zn1 O2 C10 147.0(2) . .
O3 C20 O4 Zn1 -24.3(4) . 2_646
C13 C20 O4 Zn1 155.04(17) . 2_646
