#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:03:15 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179738 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/34/7003498.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_7003498
loop_
_publ_author_name
'Wei, Guo-Hua'
'Yang, Jin'
'Ma, Jian-Fang'
'Liu, Ying-Ying'
'Li, Shun-Li'
'Zhang, Lai-Ping'
_publ_section_title
;
 Syntheses, structures and luminescent properties of zinc(ii) and
 cadmium(ii) coordination complexes based on new bis(imidazolyl)ether
 and different carboxylate ligands
;
_journal_issue                   23
_journal_name_full               'Dalton Transactions'
_journal_page_first              3080
_journal_page_last               3092
_journal_paper_doi               10.1039/b716657e
_journal_year                    2008
_chemical_formula_moiety         'C36 H36 N8 O10 Zn2'
_chemical_formula_sum            'C36 H36 N8 O10 Zn2'
_chemical_formula_weight         871.47
_chemical_name_systematic
;
?
;
_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                 97.17(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.675(8)
_cell_length_b                   9.636(4)
_cell_length_c                   13.262(6)
_cell_measurement_temperature    293(2)
_cell_volume                     1860.7(15)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        PROCESS-AUTO
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_av_sigmaI/netI    0.0448
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8934
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.06
_exptl_absorpt_coefficient_mu    1.358
_exptl_absorpt_correction_T_max  1.1170
_exptl_absorpt_correction_T_min  0.8977
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Higashi,T (1995) Program for absorption correction.
Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.490
_exptl_crystal_size_mid          0.477
_exptl_crystal_size_min          0.055
_refine_diff_density_max         0.323
_refine_diff_density_min         -0.157
_refine_diff_density_rms         0.049
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.012(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3784
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0305
_refine_ls_R_factor_gt           0.0267
_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)+(0.0324P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0600
_refine_ls_wR_factor_ref         0.0617
_reflns_number_gt                3479
_reflns_number_total             3784
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b716657e.txt
_cod_data_source_block           compound3
_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 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               7003498
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 0.044969(18) 0.43983(2) 0.302067(19) 0.03434(8) Uani 1 1 d . . .
C1 C -0.09961(18) 0.4928(3) 0.4382(2) 0.0456(6) Uani 1 1 d . . .
H1 H -0.0642 0.5600 0.4750 0.055 Uiso 1 1 calc R . .
C2 C -0.1465(2) 0.3388(3) 0.3275(2) 0.0588(8) Uani 1 1 d . . .
H2 H -0.1490 0.2796 0.2719 0.071 Uiso 1 1 calc R . .
C3 C -0.2113(2) 0.3504(4) 0.3893(3) 0.0656(9) Uani 1 1 d . . .
H3 H -0.2659 0.3004 0.3854 0.079 Uiso 1 1 calc R . .
C4 C -0.2250(3) 0.4902(3) 0.5489(3) 0.0739(11) Uani 1 1 d . . .
H4A H -0.2912 0.4897 0.5316 0.089 Uiso 1 1 calc R . .
H4B H -0.2065 0.5841 0.5682 0.089 Uiso 1 1 calc R . .
C5 C -0.2001(3) 0.3973(4) 0.6363(3) 0.0727(11) Uani 1 1 d . . .
H5A H -0.1338 0.3910 0.6508 0.087 Uiso 1 1 calc R . .
H5B H -0.2237 0.4346 0.6959 0.087 Uiso 1 1 calc R . .
C6 C -0.1823(2) 0.1575(4) 0.6633(3) 0.0660(9) Uani 1 1 d . . .
H6A H -0.1610 0.1843 0.7327 0.079 Uiso 1 1 calc R . .
H6B H -0.1291 0.1418 0.6281 0.079 Uiso 1 1 calc R . .
C7 C -0.2368(3) 0.0322(5) 0.6623(4) 0.0755(13) Uani 1 1 d . . .
H7A H -0.2913 0.0517 0.6944 0.091 Uiso 1 1 calc R . .
H7B H -0.2017 -0.0378 0.7028 0.091 Uiso 1 1 calc R . .
C8 C -0.2247(2) -0.1296(3) 0.5123(3) 0.0604(8) Uani 1 1 d . . .
H8 H -0.1708 -0.1761 0.5362 0.072 Uiso 1 1 calc R . .
C9 C -0.2776(2) -0.1520(3) 0.4245(2) 0.0533(7) Uani 1 1 d . . .
H9 H -0.2671 -0.2191 0.3768 0.064 Uiso 1 1 calc R . .
C10 C -0.33961(19) 0.0140(3) 0.4990(2) 0.0446(6) Uani 1 1 d . . .
H10 H -0.3791 0.0848 0.5132 0.054 Uiso 1 1 calc R . .
C11 C 0.05823(17) 0.7097(2) 0.2445(2) 0.0320(5) Uani 1 1 d . . .
C12 C 0.05316(15) 0.8269(2) 0.16848(17) 0.0288(4) Uani 1 1 d . . .
C13 C 0.04245(17) 0.7992(2) 0.0652(2) 0.0357(5) Uani 1 1 d . . .
H13 H 0.0452 0.7081 0.0426 0.043 Uiso 1 1 calc R . .
C14 C 0.0276(2) 0.9066(3) -0.0047(2) 0.0415(7) Uani 1 1 d . . .
H14 H 0.0220 0.8873 -0.0739 0.050 Uiso 1 1 calc R . .
C15 C 0.02124(19) 1.0420(2) 0.02811(19) 0.0384(5) Uani 1 1 d . . .
H15 H 0.0084 1.1133 -0.0188 0.046 Uiso 1 1 calc R . .
C16 C 0.03402(18) 1.0712(2) 0.1316(2) 0.0308(6) Uani 1 1 d . . .
C17 C 0.05194(16) 0.9642(2) 0.20176(18) 0.0293(4) Uani 1 1 d . . .
H17 H 0.0631 0.9842 0.2708 0.035 Uiso 1 1 calc R . .
C18 C 0.02328(17) 1.2183(2) 0.16686(18) 0.0354(5) Uani 1 1 d . . .
N1 N -0.07536(16) 0.42783(19) 0.35863(18) 0.0425(5) Uani 1 1 d . . .
N2 N -0.1819(2) 0.4498(3) 0.4594(3) 0.0552(9) Uani 1 1 d . . .
N3 N -0.26530(18) -0.0247(2) 0.56050(19) 0.0542(6) Uani 1 1 d . . .
N4 N -0.34985(16) -0.06102(18) 0.41538(17) 0.0392(5) Uani 1 1 d . . .
O1 O 0.05665(15) 0.58816(15) 0.20559(14) 0.0450(4) Uani 1 1 d . . .
O2 O 0.05973(16) 0.73318(19) 0.33525(15) 0.0531(6) Uani 1 1 d . . .
O3 O -0.02729(16) 1.29822(18) 0.11366(16) 0.0600(6) Uani 1 1 d . . .
O4 O 0.06638(14) 1.25002(15) 0.25359(14) 0.0440(4) Uani 1 1 d . . .
O5 O -0.23748(16) 0.2637(2) 0.61433(19) 0.0634(6) 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
O1 Zn1 O4 115.88(8) . 1_545 ?
O1 Zn1 N1 116.32(9) . . ?
O4 Zn1 N1 104.55(8) 1_545 . ?
O1 Zn1 N4 111.86(9) . 3 ?
O4 Zn1 N4 95.78(8) 1_545 3 ?
N1 Zn1 N4 110.42(10) . 3 ?
N1 C1 N2 111.3(3) . . ?
N1 C1 H1 124.3 . . ?
N2 C1 H1 124.3 . . ?
C3 C2 N1 109.7(3) . . ?
C3 C2 H2 125.2 . . ?
N1 C2 H2 125.2 . . ?
C2 C3 N2 106.7(3) . . ?
C2 C3 H3 126.7 . . ?
N2 C3 H3 126.7 . . ?
N2 C4 C5 112.7(3) . . ?
N2 C4 H4A 109.0 . . ?
C5 C4 H4A 109.0 . . ?
N2 C4 H4B 109.0 . . ?
C5 C4 H4B 109.0 . . ?
H4A C4 H4B 107.8 . . ?
O5 C5 C4 109.8(3) . . ?
O5 C5 H5A 109.7 . . ?
C4 C5 H5A 109.7 . . ?
O5 C5 H5B 109.7 . . ?
C4 C5 H5B 109.7 . . ?
H5A C5 H5B 108.2 . . ?
O5 C6 C7 108.4(3) . . ?
O5 C6 H6A 110.0 . . ?
C7 C6 H6A 110.0 . . ?
O5 C6 H6B 110.0 . . ?
C7 C6 H6B 110.0 . . ?
H6A C6 H6B 108.4 . . ?
C6 C7 N3 114.4(4) . . ?
C6 C7 H7A 108.7 . . ?
N3 C7 H7A 108.7 . . ?
C6 C7 H7B 108.7 . . ?
N3 C7 H7B 108.7 . . ?
H7A C7 H7B 107.6 . . ?
C9 C8 N3 106.7(3) . . ?
C9 C8 H8 126.7 . . ?
N3 C8 H8 126.7 . . ?
C8 C9 N4 109.4(3) . . ?
C8 C9 H9 125.3 . . ?
N4 C9 H9 125.3 . . ?
N4 C10 N3 111.2(3) . . ?
N4 C10 H10 124.4 . . ?
N3 C10 H10 124.4 . . ?
O2 C11 O1 124.4(3) . . ?
O2 C11 C12 120.9(2) . . ?
O1 C11 C12 114.7(2) . . ?
C13 C12 C17 119.4(2) . . ?
C13 C12 C11 120.43(19) . . ?
C17 C12 C11 120.0(2) . . ?
C12 C13 C14 120.4(2) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C15 C14 C13 120.3(3) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C14 C15 C16 119.7(2) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C15 C16 C17 120.1(2) . . ?
C15 C16 C18 119.4(2) . . ?
C17 C16 C18 120.5(2) . . ?
C16 C17 C12 120.0(2) . . ?
C16 C17 H17 120.0 . . ?
C12 C17 H17 120.0 . . ?
O3 C18 O4 124.2(2) . . ?
O3 C18 C16 119.4(2) . . ?
O4 C18 C16 116.4(2) . . ?
C1 N1 C2 105.5(3) . . ?
C1 N1 Zn1 127.75(18) . . ?
C2 N1 Zn1 126.5(2) . . ?
C1 N2 C3 106.9(3) . . ?
C1 N2 C4 125.4(3) . . ?
C3 N2 C4 127.3(3) . . ?
C10 N3 C8 106.9(3) . . ?
C10 N3 C7 125.2(3) . . ?
C8 N3 C7 127.8(3) . . ?
C10 N4 C9 105.8(2) . . ?
C10 N4 Zn1 128.46(19) . 3_445 ?
C9 N4 Zn1 125.48(19) . 3_445 ?
C11 O1 Zn1 114.02(17) . . ?
C18 O4 Zn1 115.66(15) . 1_565 ?
C6 O5 C5 112.3(3) . . ?
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 O1 1.9401(18) . ?
Zn1 O4 1.9768(17) 1_545 ?
Zn1 N1 2.006(3) . ?
Zn1 N4 2.015(2) 3 ?
C1 N1 1.313(4) . ?
C1 N2 1.340(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.336(5) . ?
C2 N1 1.374(3) . ?
C2 H2 0.9300 . ?
C3 N2 1.367(5) . ?
C3 H3 0.9300 . ?
C4 N2 1.465(5) . ?
C4 C5 1.474(6) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 O5 1.415(4) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 O5 1.412(4) . ?
C6 C7 1.448(5) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 N3 1.469(5) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.335(5) . ?
C8 N3 1.371(4) . ?
C8 H8 0.9300 . ?
C9 N4 1.369(3) . ?
C9 H9 0.9300 . ?
C10 N4 1.316(4) . ?
C10 N3 1.331(4) . ?
C10 H10 0.9300 . ?
C11 O2 1.221(3) . ?
C11 O1 1.279(3) . ?
C11 C12 1.510(3) . ?
C12 C13 1.385(3) . ?
C12 C17 1.395(3) . ?
C13 C14 1.388(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.383(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.391(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.392(3) . ?
C16 C18 1.507(3) . ?
C17 H17 0.9300 . ?
C18 O3 1.229(3) . ?
C18 O4 1.279(3) . ?
N4 Zn1 2.015(2) 3_445 ?
O4 Zn1 1.9768(17) 1_565 ?
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
N1 C2 C3 N2 1.1(4) . . . . ?
N2 C4 C5 O5 -66.6(4) . . . . ?
O5 C6 C7 N3 65.1(5) . . . . ?
N3 C8 C9 N4 1.3(4) . . . . ?
O2 C11 C12 C13 -173.7(2) . . . . ?
O1 C11 C12 C13 3.4(3) . . . . ?
O2 C11 C12 C17 1.3(4) . . . . ?
O1 C11 C12 C17 178.3(2) . . . . ?
C17 C12 C13 C14 -2.1(4) . . . . ?
C11 C12 C13 C14 172.9(2) . . . . ?
C12 C13 C14 C15 -1.5(4) . . . . ?
C13 C14 C15 C16 3.0(4) . . . . ?
C14 C15 C16 C17 -0.9(4) . . . . ?
C14 C15 C16 C18 -177.6(3) . . . . ?
C15 C16 C17 C12 -2.8(4) . . . . ?
C18 C16 C17 C12 174.0(2) . . . . ?
C13 C12 C17 C16 4.2(3) . . . . ?
C11 C12 C17 C16 -170.7(2) . . . . ?
C15 C16 C18 O3 26.9(4) . . . . ?
C17 C16 C18 O3 -149.8(3) . . . . ?
C15 C16 C18 O4 -155.2(2) . . . . ?
C17 C16 C18 O4 28.0(4) . . . . ?
N2 C1 N1 C2 0.1(3) . . . . ?
N2 C1 N1 Zn1 -174.1(2) . . . . ?
C3 C2 N1 C1 -0.8(4) . . . . ?
C3 C2 N1 Zn1 173.5(2) . . . . ?
O1 Zn1 N1 C1 -87.0(2) . . . . ?
O4 Zn1 N1 C1 143.9(2) 1_545 . . . ?
N4 Zn1 N1 C1 41.9(2) 3 . . . ?
O1 Zn1 N1 C2 99.9(2) . . . . ?
O4 Zn1 N1 C2 -29.2(2) 1_545 . . . ?
N4 Zn1 N1 C2 -131.2(2) 3 . . . ?
N1 C1 N2 C3 0.5(4) . . . . ?
N1 C1 N2 C4 173.4(3) . . . . ?
C2 C3 N2 C1 -1.0(4) . . . . ?
C2 C3 N2 C4 -173.7(3) . . . . ?
C5 C4 N2 C1 -89.1(4) . . . . ?
C5 C4 N2 C3 82.3(5) . . . . ?
N4 C10 N3 C8 1.1(3) . . . . ?
N4 C10 N3 C7 -176.4(3) . . . . ?
C9 C8 N3 C10 -1.4(3) . . . . ?
C9 C8 N3 C7 175.9(3) . . . . ?
C6 C7 N3 C10 -85.6(5) . . . . ?
C6 C7 N3 C8 97.5(5) . . . . ?
N3 C10 N4 C9 -0.3(3) . . . . ?
N3 C10 N4 Zn1 174.02(18) . . . 3_445 ?
C8 C9 N4 C10 -0.7(3) . . . . ?
C8 C9 N4 Zn1 -175.2(2) . . . 3_445 ?
O2 C11 O1 Zn1 5.6(4) . . . . ?
C12 C11 O1 Zn1 -171.39(16) . . . . ?
O4 Zn1 O1 C11 -168.48(17) 1_545 . . . ?
N1 Zn1 O1 C11 68.0(2) . . . . ?
N4 Zn1 O1 C11 -60.1(2) 3 . . . ?
O3 C18 O4 Zn1 1.5(3) . . . 1_565 ?
C16 C18 O4 Zn1 -176.27(16) . . . 1_565 ?
C7 C6 O5 C5 163.1(3) . . . . ?
C4 C5 O5 C6 148.8(3) . . . . ?
