#------------------------------------------------------------------------------
#$Date: 2018-09-26 06:29:44 +0300 (Wed, 26 Sep 2018) $
#$Revision: 211175 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/26/8102642.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_8102642
loop_
_publ_author_name
'Man-Sheng Chen'
'Yi-Fang Deng'
'Chun-Hua Zhang'
'Dai-Zhi Kuang'
_publ_section_title
;
 Crystal structure of
 (bis(4-((1H-imidazol-1-yl)methyl)benzoato)zinc(II), Zn(C11H14N2O2)2
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              151
_journal_volume                  225
_journal_year                    2010
_chemical_formula_sum            'C22 H18 N4 O4 Zn'
_chemical_formula_weight         467.77
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 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                 96.635(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.471(2)
_cell_length_b                   17.738(3)
_cell_length_c                   8.5993(15)
_cell_measurement_reflns_used    1601
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.50
_cell_measurement_theta_min      2.30
_cell_volume                     2041.0(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0463
_diffrn_reflns_av_sigmaI/netI    0.0670
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            5232
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    1.241
_exptl_absorpt_correction_T_max  0.8859
_exptl_absorpt_correction_T_min  0.7894
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.693
_refine_diff_density_min         -0.288
_refine_diff_density_rms         0.056
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.000(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         2912
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.984
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0436
_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)+(0.0231P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0720
_refine_ls_wR_factor_ref         0.0743
_reflns_number_gt                2446
_reflns_number_total             2912
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2887.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_cell_volume        2041.1(6)
_cod_original_sg_symbol_H-M      Cc
_cod_database_code               8102642
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'
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 -0.15433(5) 0.19646(3) 0.93458(7) 0.04235(16) Uani 1 1 d . . .
C1 C 0.2250(4) 0.6035(3) 0.6964(6) 0.0418(13) Uani 1 1 d . . .
H1 H 0.2698 0.5637 0.7126 0.050 Uiso 1 1 calc R . .
C2 C 0.1522(4) 0.7076(3) 0.7186(7) 0.0540(15) Uani 1 1 d . . .
H2 H 0.1369 0.7554 0.7531 0.065 Uiso 1 1 calc R . .
C3 C 0.0987(4) 0.6701(3) 0.6026(8) 0.0598(17) Uani 1 1 d . . .
H3 H 0.0402 0.6860 0.5436 0.072 Uiso 1 1 calc R . .
C4 C 0.1184(4) 0.5413(3) 0.4809(6) 0.0504(14) Uani 1 1 d . . .
H4A H 0.1779 0.5153 0.4558 0.060 Uiso 1 1 calc R . .
H4B H 0.0843 0.5615 0.3843 0.060 Uiso 1 1 calc R . .
C5 C 0.0503(5) 0.4852(3) 0.5497(7) 0.0405(15) Uani 1 1 d . . .
C6 C -0.0372(4) 0.5067(3) 0.6026(7) 0.0540(16) Uani 1 1 d . . .
H6 H -0.0582 0.5566 0.5919 0.065 Uiso 1 1 calc R . .
C7 C -0.0943(4) 0.4551(3) 0.6714(6) 0.0531(15) Uani 1 1 d . . .
H7 H -0.1544 0.4705 0.7048 0.064 Uiso 1 1 calc R . .
C8 C -0.0649(4) 0.3815(3) 0.6921(6) 0.0429(13) Uani 1 1 d . . .
C9 C 0.0204(4) 0.3589(3) 0.6330(7) 0.0568(16) Uani 1 1 d . . .
H9 H 0.0395 0.3085 0.6392 0.068 Uiso 1 1 calc R . .
C10 C 0.0791(5) 0.4113(4) 0.5633(8) 0.058(2) Uani 1 1 d . . .
H10 H 0.1379 0.3959 0.5260 0.070 Uiso 1 1 calc R . .
C11 C -0.1228(4) 0.3286(3) 0.7795(6) 0.0436(13) Uani 1 1 d . . .
C12 C 0.2864(5) -0.2595(3) 1.3874(7) 0.0693(18) Uani 1 1 d . . .
H12 H 0.2893 -0.2717 1.4930 0.083 Uiso 1 1 calc R . .
N3 N 0.3031(3) -0.2641(2) 1.1343(6) 0.0490(12) Uani 1 1 d . . .
C14 C 0.2572(4) -0.2036(3) 1.1647(7) 0.0550(15) Uani 1 1 d . . .
H14 H 0.2351 -0.1678 1.0896 0.066 Uiso 1 1 calc R . .
C15 C 0.1965(5) -0.1387(3) 1.4004(7) 0.076 Uani 1 1 d . . .
H15A H 0.2479 -0.1088 1.4603 0.091 Uiso 1 1 calc R . .
H15B H 0.1565 -0.1621 1.4738 0.091 Uiso 1 1 calc R . .
C16 C 0.1311(5) -0.0873(4) 1.2942(8) 0.0510(18) Uani 1 1 d . . .
C17 C 0.1483(5) -0.0099(4) 1.2976(8) 0.058(2) Uani 1 1 d . . .
H17 H 0.2040 0.0092 1.3588 0.070 Uiso 1 1 calc R . .
C18 C 0.0850(5) 0.0378(3) 1.2133(7) 0.0542(15) Uani 1 1 d . . .
H18 H 0.0978 0.0893 1.2168 0.065 Uiso 1 1 calc R . .
C19 C 0.0026(4) 0.0112(3) 1.1234(7) 0.0502(14) Uani 1 1 d . . .
C20 C -0.0138(4) -0.0657(4) 1.1187(8) 0.0609(16) Uani 1 1 d . . .
H20 H -0.0695 -0.0849 1.0573 0.073 Uiso 1 1 calc R . .
C21 C 0.0508(5) -0.1139(3) 1.2031(7) 0.0606(17) Uani 1 1 d . . .
H21 H 0.0391 -0.1655 1.1976 0.073 Uiso 1 1 calc R . .
C22 C -0.0748(5) 0.0621(4) 1.0361(8) 0.0656(18) Uani 1 1 d . . .
N1 N 0.2320(3) 0.6659(2) 0.7787(5) 0.0441(12) Uani 1 1 d . . .
N2 N 0.1477(3) 0.6036(2) 0.5888(5) 0.0441(11) Uani 1 1 d . . .
C13 C 0.3228(5) -0.2994(3) 1.2767(7) 0.076(2) Uani 1 1 d . . .
H13 H 0.3568 -0.3448 1.2931 0.091 Uiso 1 1 calc R . .
N4 N 0.2443(3) -0.1975(2) 1.3164(5) 0.0539(12) Uani 1 1 d . . .
O1 O -0.2035(3) 0.3467(2) 0.8182(5) 0.0656(11) Uani 1 1 d . . .
O2 O -0.0788(3) 0.2664(2) 0.8168(4) 0.0499(10) Uani 1 1 d . . .
O3 O -0.1567(5) 0.0370(3) 0.9882(6) 0.115(2) Uani 1 1 d . . .
O4 O -0.0471(3) 0.1288(3) 1.0257(5) 0.0810(15) 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
_geom_angle_publ_flag
O2 Zn1 O4 100.99(18) . . ?
O2 Zn1 N1 103.26(17) . 3_445 ?
O4 Zn1 N1 125.1(2) . 3_445 ?
O2 Zn1 N3 116.10(18) . 3_455 ?
O4 Zn1 N3 98.15(18) . 3_455 ?
N1 Zn1 N3 113.50(19) 3_445 3_455 ?
N1 C1 N2 112.4(5) . . ?
N1 C1 H1 123.8 . . ?
N2 C1 H1 123.8 . . ?
C3 C2 N1 110.4(5) . . ?
C3 C2 H2 124.8 . . ?
N1 C2 H2 124.8 . . ?
C2 C3 N2 105.6(5) . . ?
C2 C3 H3 127.2 . . ?
N2 C3 H3 127.2 . . ?
N2 C4 C5 112.2(4) . . ?
N2 C4 H4A 109.2 . . ?
C5 C4 H4A 109.2 . . ?
N2 C4 H4B 109.2 . . ?
C5 C4 H4B 109.2 . . ?
H4A C4 H4B 107.9 . . ?
C6 C5 C10 119.1(6) . . ?
C6 C5 C4 122.0(5) . . ?
C10 C5 C4 118.9(6) . . ?
C5 C6 C7 120.3(5) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 H6 119.8 . . ?
C8 C7 C6 121.5(5) . . ?
C8 C7 H7 119.2 . . ?
C6 C7 H7 119.2 . . ?
C9 C8 C7 118.3(5) . . ?
C9 C8 C11 121.2(5) . . ?
C7 C8 C11 120.5(5) . . ?
C8 C9 C10 120.3(6) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
C5 C10 C9 120.3(7) . . ?
C5 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
O1 C11 O2 124.3(5) . . ?
O1 C11 C8 120.8(5) . . ?
O2 C11 C8 114.8(5) . . ?
C13 C12 N4 106.3(5) . . ?
C13 C12 H12 126.8 . . ?
N4 C12 H12 126.8 . . ?
C14 N3 C13 104.4(5) . . ?
C14 N3 Zn1 131.5(4) . 3_545 ?
C13 N3 Zn1 124.1(4) . 3_545 ?
N3 C14 N4 112.7(5) . . ?
N3 C14 H14 123.6 . . ?
N4 C14 H14 123.6 . . ?
N4 C15 C16 113.2(5) . . ?
N4 C15 H15A 108.9 . . ?
C16 C15 H15A 108.9 . . ?
N4 C15 H15B 108.9 . . ?
C16 C15 H15B 108.9 . . ?
H15A C15 H15B 107.8 . . ?
C21 C16 C17 118.5(6) . . ?
C21 C16 C15 121.2(6) . . ?
C17 C16 C15 120.1(6) . . ?
C18 C17 C16 120.9(7) . . ?
C18 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
C17 C18 C19 120.7(6) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C18 C19 C20 118.4(5) . . ?
C18 C19 C22 123.0(6) . . ?
C20 C19 C22 118.5(6) . . ?
C21 C20 C19 120.7(6) . . ?
C21 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
C16 C21 C20 120.7(6) . . ?
C16 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
O3 C22 O4 126.2(7) . . ?
O3 C22 C19 119.7(7) . . ?
O4 C22 C19 114.1(6) . . ?
C1 N1 C2 104.5(5) . . ?
C1 N1 Zn1 126.5(4) . 3 ?
C2 N1 Zn1 128.5(4) . 3 ?
C1 N2 C3 107.1(4) . . ?
C1 N2 C4 125.4(4) . . ?
C3 N2 C4 127.5(5) . . ?
C12 C13 N3 110.3(5) . . ?
C12 C13 H13 124.8 . . ?
N3 C13 H13 124.8 . . ?
C14 N4 C12 106.2(5) . . ?
C14 N4 C15 130.8(5) . . ?
C12 N4 C15 123.0(5) . . ?
C11 O2 Zn1 115.1(3) . . ?
C22 O4 Zn1 113.2(5) . . ?
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 O2 1.960(4) . ?
Zn1 O4 1.970(4) . ?
Zn1 N1 1.991(4) 3_445 ?
Zn1 N3 1.999(5) 3_455 ?
C1 N1 1.311(6) . ?
C1 N2 1.310(6) . ?
C1 H1 0.9300 . ?
C2 C3 1.339(7) . ?
C2 N1 1.356(6) . ?
C2 H2 0.9300 . ?
C3 N2 1.364(6) . ?
C3 H3 0.9300 . ?
C4 N2 1.469(6) . ?
C4 C5 1.519(8) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.367(8) . ?
C5 C10 1.367(8) . ?
C6 C7 1.374(7) . ?
C6 H6 0.9300 . ?
C7 C8 1.371(6) . ?
C7 H7 0.9300 . ?
C8 C9 1.369(7) . ?
C8 C11 1.480(7) . ?
C9 C10 1.399(8) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 O1 1.216(6) . ?
C11 O2 1.275(6) . ?
C12 C13 1.325(7) . ?
C12 N4 1.350(6) . ?
C12 H12 0.9300 . ?
N3 C14 1.280(6) . ?
N3 C13 1.374(7) . ?
N3 Zn1 1.999(5) 3_545 ?
C14 N4 1.340(7) . ?
C14 H14 0.9300 . ?
C15 N4 1.461(6) . ?
C15 C16 1.501(8) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C21 1.345(8) . ?
C16 C17 1.392(9) . ?
C17 C18 1.351(8) . ?
C17 H17 0.9300 . ?
C18 C19 1.362(7) . ?
C18 H18 0.9300 . ?
C19 C20 1.382(8) . ?
C19 C22 1.512(8) . ?
C20 C21 1.367(7) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 O3 1.217(8) . ?
C22 O4 1.246(8) . ?
N1 Zn1 1.991(4) 3 ?
C13 H13 0.9300 . ?
