#------------------------------------------------------------------------------
#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/27/8102762.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_8102762
loop_
_publ_author_name
'Guan-Feng Li'
'Xin-Hong Chang'
_publ_section_title
;
 Crystal structure of imidazole(5-methoxylisophthalato)zinc(II),
 Zn(C3N2H4)(C9H6O5)
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              491
_journal_volume                  225
_journal_year                    2010
_chemical_formula_sum            'C12 H10 N2 O5 Zn'
_chemical_formula_weight         327.59
_chemical_name_systematic
;
(5-methoxylisophthalic acid)(imidazole)
zinc(II), [Zn(C₉H₆O₅)(C₃N₂H₄)]ₙ
;
_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                 117.910(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.263(4)
_cell_length_b                   8.0749(17)
_cell_length_c                   18.715(4)
_cell_measurement_reflns_used    3231
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.19
_cell_measurement_theta_min      2.46
_cell_volume                     2438.9(9)
_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      296(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  0.0321
_diffrn_reflns_av_sigmaI/netI    0.0300
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            8736
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.46
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.036
_exptl_absorpt_correction_T_max  0.7365
_exptl_absorpt_correction_T_min  0.5445
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.784
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.787
_refine_diff_density_min         -0.46
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         2266
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0331
_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)+(0.0462P)²+4.7139P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0811
_refine_ls_wR_factor_ref         0.0907
_reflns_number_gt                1843
_reflns_number_total             2266
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-3058.cff
_cod_data_source_block           a
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               8102762
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.23681(2) 0.26838(4) 0.28595(2) 0.02501(14) Uani 1 1 d . . .
O1 O 0.29931(16) 0.2564(3) 0.22267(15) 0.0312(5) Uani 1 1 d . . .
O2 O 0.23942(15) 0.0095(3) 0.18420(16) 0.0350(6) Uani 1 1 d . . .
O3 O 0.18034(16) -0.1263(4) -0.10589(16) 0.0466(7) Uani 1 1 d . . .
O4 O 0.29427(14) -0.1272(3) -0.12080(15) 0.0367(6) Uani 1 1 d . . .
O5 O 0.47717(17) 0.3037(3) 0.08728(17) 0.0470(7) Uani 1 1 d . . .
N1 N 0.11567(17) 0.2576(3) 0.21249(18) 0.0294(6) Uani 1 1 d . . .
N2 N -0.00981(18) 0.1574(4) 0.15555(17) 0.0360(7) Uani 1 1 d . . .
H2D H -0.0498 0.0870 0.1381 0.043 Uiso 1 1 calc R . .
C1 C 0.31232(19) 0.1220(4) 0.11681(19) 0.0263(7) Uani 1 1 d . . .
C2 C 0.2701(2) 0.0254(4) 0.0473(2) 0.0269(7) Uani 1 1 d . . .
H2 H 0.2242 -0.0366 0.0400 0.032 Uiso 1 1 calc R . .
C3 C 0.2974(2) 0.0229(4) -0.0106(2) 0.0260(7) Uani 1 1 d . . .
C4 C 0.3672(2) 0.1142(4) 0.0006(2) 0.0289(7) Uani 1 1 d . . .
H4 H 0.3861 0.1103 -0.0377 0.035 Uiso 1 1 calc R . .
C5 C 0.4079(2) 0.2109(4) 0.0698(2) 0.0304(8) Uani 1 1 d . . .
C6 C 0.3801(2) 0.2160(4) 0.1270(2) 0.0295(7) Uani 1 1 d . . .
H6 H 0.4071 0.2826 0.1726 0.035 Uiso 1 1 calc R . .
C7 C 0.2822(2) 0.1282(4) 0.1785(2) 0.0276(7) Uani 1 1 d . . .
C8 C 0.2519(2) -0.0836(4) -0.0847(2) 0.0283(7) Uani 1 1 d . . .
C9 C 0.5148(3) 0.2863(5) 0.0362(3) 0.0512(11) Uani 1 1 d . . .
H9A H 0.5289 0.1722 0.0348 0.077 Uiso 1 1 calc R . .
H9B H 0.5641 0.3526 0.0568 0.077 Uiso 1 1 calc R . .
H9C H 0.4769 0.3222 -0.0174 0.077 Uiso 1 1 calc R . .
C10 C 0.0600(2) 0.3854(4) 0.1828(2) 0.0379(9) Uani 1 1 d . . .
H10 H 0.0738 0.4970 0.1861 0.045 Uiso 1 1 calc R . .
C11 C -0.0178(2) 0.3249(5) 0.1480(2) 0.0401(9) Uani 1 1 d . . .
H11 H -0.0668 0.3852 0.1238 0.048 Uiso 1 1 calc R . .
C12 C 0.0707(2) 0.1215(4) 0.1946(2) 0.0342(8) Uani 1 1 d . . .
H12 H 0.0923 0.0149 0.2075 0.041 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
_geom_angle_publ_flag
O4 Zn1 N1 123.88(11) 6_556 . ?
O4 Zn1 O1 106.73(10) 6_556 . ?
N1 Zn1 O1 110.39(11) . . ?
O4 Zn1 O2 111.35(11) 6_556 4 ?
N1 Zn1 O2 105.05(10) . 4 ?
O1 Zn1 O2 95.88(9) . 4 ?
C7 O1 Zn1 113.0(2) . . ?
C7 O2 Zn1 133.6(2) . 4_545 ?
C8 O4 Zn1 115.4(2) . 6 ?
C5 O5 C9 117.9(3) . . ?
C12 N1 C10 105.6(3) . . ?
C12 N1 Zn1 124.9(2) . . ?
C10 N1 Zn1 128.5(2) . . ?
C12 N2 C11 108.1(3) . . ?
C12 N2 H2D 126.0 . . ?
C11 N2 H2D 126.0 . . ?
C6 C1 C2 120.1(3) . . ?
C6 C1 C7 120.2(3) . . ?
C2 C1 C7 119.7(3) . . ?
C3 C2 C1 119.4(3) . . ?
C3 C2 H2 120.3 . . ?
C1 C2 H2 120.3 . . ?
C2 C3 C4 120.7(3) . . ?
C2 C3 C8 118.8(3) . . ?
C4 C3 C8 120.5(3) . . ?
C5 C4 C3 119.1(3) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
O5 C5 C6 115.5(3) . . ?
O5 C5 C4 124.0(3) . . ?
C6 C5 C4 120.5(3) . . ?
C5 C6 C1 120.3(3) . . ?
C5 C6 H6 119.9 . . ?
C1 C6 H6 119.9 . . ?
O1 C7 O2 122.3(3) . . ?
O1 C7 C1 117.6(3) . . ?
O2 C7 C1 120.1(3) . . ?
O3 C8 O4 124.3(3) . . ?
O3 C8 C3 120.2(3) . . ?
O4 C8 C3 115.4(3) . . ?
O5 C9 H9A 109.5 . . ?
O5 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
O5 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 N1 109.7(3) . . ?
C11 C10 H10 125.1 . . ?
N1 C10 H10 125.1 . . ?
C10 C11 N2 105.8(3) . . ?
C10 C11 H11 127.1 . . ?
N2 C11 H11 127.1 . . ?
N1 C12 N2 110.7(3) . . ?
N1 C12 H12 124.6 . . ?
N2 C12 H12 124.6 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O4 1.932(2) 6_556 ?
Zn1 N1 1.986(3) . ?
Zn1 O1 1.995(2) . ?
Zn1 O2 2.016(2) 4 ?
O1 C7 1.269(4) . ?
O2 C7 1.273(4) . ?
O2 Zn1 2.016(2) 4_545 ?
O3 C8 1.225(4) . ?
O4 C8 1.291(4) . ?
O4 Zn1 1.932(2) 6 ?
O5 C5 1.371(4) . ?
O5 C9 1.421(5) . ?
N1 C12 1.318(4) . ?
N1 C10 1.370(4) . ?
N2 C12 1.332(4) . ?
N2 C11 1.360(5) . ?
N2 H2D 0.8600 . ?
C1 C6 1.387(5) . ?
C1 C2 1.398(4) . ?
C1 C7 1.494(4) . ?
C2 C3 1.389(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.401(5) . ?
C3 C8 1.509(5) . ?
C4 C5 1.392(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.385(5) . ?
C6 H6 0.9300 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.347(5) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 H12 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
N2 H2D O5 0.86 2.61 3.092(4) 116.5 3_445
N2 H2D O3 0.86 2.19 2.814(4) 129.0 5
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O4 Zn1 O1 C7 80.8(2) 6_556 . . . ?
N1 Zn1 O1 C7 -56.4(2) . . . . ?
O2 Zn1 O1 C7 -164.8(2) 4 . . . ?
O4 Zn1 N1 C12 -33.0(3) 6_556 . . . ?
O1 Zn1 N1 C12 95.3(3) . . . . ?
O2 Zn1 N1 C12 -162.4(3) 4 . . . ?
O4 Zn1 N1 C10 133.8(3) 6_556 . . . ?
O1 Zn1 N1 C10 -97.9(3) . . . . ?
O2 Zn1 N1 C10 4.4(3) 4 . . . ?
C6 C1 C2 C3 0.8(5) . . . . ?
C7 C1 C2 C3 178.7(3) . . . . ?
C1 C2 C3 C4 0.9(5) . . . . ?
C1 C2 C3 C8 179.2(3) . . . . ?
C2 C3 C4 C5 -1.5(5) . . . . ?
C8 C3 C4 C5 -179.8(3) . . . . ?
C9 O5 C5 C6 171.9(3) . . . . ?
C9 O5 C5 C4 -7.1(5) . . . . ?
C3 C4 C5 O5 179.3(3) . . . . ?
C3 C4 C5 C6 0.4(5) . . . . ?
O5 C5 C6 C1 -177.7(3) . . . . ?
C4 C5 C6 C1 1.3(5) . . . . ?
C2 C1 C6 C5 -1.9(5) . . . . ?
C7 C1 C6 C5 -179.7(3) . . . . ?
Zn1 O1 C7 O2 -10.0(4) . . . . ?
Zn1 O1 C7 C1 168.4(2) . . . . ?
Zn1 O2 C7 O1 -117.6(3) 4_545 . . . ?
Zn1 O2 C7 C1 64.0(4) 4_545 . . . ?
C6 C1 C7 O1 23.8(5) . . . . ?
C2 C1 C7 O1 -154.0(3) . . . . ?
C6 C1 C7 O2 -157.7(3) . . . . ?
C2 C1 C7 O2 24.5(5) . . . . ?
Zn1 O4 C8 O3 0.2(4) 6 . . . ?
Zn1 O4 C8 C3 178.5(2) 6 . . . ?
C2 C3 C8 O3 21.6(5) . . . . ?
C4 C3 C8 O3 -160.0(3) . . . . ?
C2 C3 C8 O4 -156.7(3) . . . . ?
C4 C3 C8 O4 21.6(4) . . . . ?
C12 N1 C10 C11 0.5(4) . . . . ?
Zn1 N1 C10 C11 -168.3(2) . . . . ?
N1 C10 C11 N2 -0.7(4) . . . . ?
C12 N2 C11 C10 0.7(4) . . . . ?
C10 N1 C12 N2 -0.1(4) . . . . ?
Zn1 N1 C12 N2 169.2(2) . . . . ?
C11 N2 C12 N1 -0.4(4) . . . . ?
