#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/88/7208871.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_7208871
loop_
_publ_author_name
'Zhai, Quan-Guo'
'Zeng, Rong-Rong'
'Li, Shu-Ni'
'Jiang, Yu-Cheng'
'Hu, Man-Cheng'
_publ_section_title
;
 Alkyl substituents introduced into novel
 d10-metalimidazole-4,5-dicarboxylate frameworks: synthesis, structure
 diversities and photoluminescence properties
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              965
_journal_paper_doi               10.1039/c2ce26063h
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C14 H16 N4 O10 Zn, 2(H2 O), 0.25(H2 O)'
_chemical_formula_sum            'C14 H20.5 N4 O12.25 Zn'
_chemical_formula_weight         506.21
_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                65.6800(10)
_cell_angle_beta                 88.420(2)
_cell_angle_gamma                70.5700(10)
_cell_formula_units_Z            1
_cell_length_a                   7.2290(7)
_cell_length_b                   8.9199(9)
_cell_length_c                   9.3501(10)
_cell_measurement_reflns_used    1353
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.387
_cell_measurement_theta_min      2.41
_cell_volume                     513.90(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      298(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.0218
_diffrn_reflns_av_sigmaI/netI    0.0408
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2718
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.41
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.267
_exptl_absorpt_correction_T_max  0.837
_exptl_absorpt_correction_T_min  0.796
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             261
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.748
_refine_diff_density_min         -0.413
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.182
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     149
_refine_ls_number_reflns         1818
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.182
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0407
_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)+(0.0583P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1103
_refine_ls_wR_factor_ref         0.1143
_reflns_number_gt                1516
_reflns_number_total             1818
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce26063h.txt
_cod_data_source_block           1
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C14 H20.50 N4 O12.25 Zn'
_cod_database_code               7208871
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 0.5000 0.5000 0.5000 0.0346(2) Uani 1 2 d S
N1 N 0.3639(4) 0.6484(3) 0.6252(3) 0.0295(6) Uani 1 1 d .
N2 N 0.2281(4) 0.7946(4) 0.7641(3) 0.0343(7) Uani 1 1 d .
O1 O 0.4455(4) 0.7654(3) 0.3216(3) 0.0416(6) Uani 1 1 d .
O2 O 0.3311(4) 1.0445(3) 0.2829(3) 0.0508(7) Uani 1 1 d .
O3 O 0.1807(4) 1.2102(3) 0.4393(3) 0.0485(7) Uani 1 1 d .
H3 H 0.2403 1.1504 0.3939 0.073 Uiso 1 1 calc R
O4 O 0.0693(4) 1.1604(3) 0.6724(3) 0.0486(7) Uani 1 1 d .
O5 O 0.7791(4) 0.4805(3) 0.5853(4) 0.0538(8) Uani 1 1 d .
H5C H 0.8112 0.5648 0.5829 0.065 Uiso 1 1 d R
H5D H 0.8824 0.3888 0.6140 0.065 Uiso 1 1 d R
O6 O 0.1649(5) 0.8376(5) 0.0429(4) 0.0777(10) Uani 1 1 d .
H6E H 0.2692 0.8158 0.0990 0.093 Uiso 1 1 d R
H6D H 0.1402 0.9360 -0.0369 0.093 Uiso 1 1 d R
O7 O 0.5000 1.0000 0.0000 0.089(6) Uani 0.25 2 d SP
H7F H 0.4974 0.9138 0.0843 0.106 Uiso 0.13 1 d PR
H7G H 0.5530 0.9614 -0.0662 0.106 Uiso 0.13 1 d PR
C1 C 0.3701(5) 0.8802(4) 0.3692(4) 0.0341(8) Uani 1 1 d .
C2 C 0.3206(5) 0.8242(4) 0.5336(4) 0.0306(7) Uani 1 1 d .
C3 C 0.2356(5) 0.9173(4) 0.6184(4) 0.0308(8) Uani 1 1 d .
C4 C 0.1549(5) 1.1088(4) 0.5777(4) 0.0361(8) Uani 1 1 d .
C5 C 0.3070(5) 0.6333(4) 0.7648(4) 0.0321(8) Uani 1 1 d .
C6 C 0.3158(6) 0.4673(5) 0.9028(4) 0.0407(9) Uani 1 1 d .
H6A H 0.2945 0.4895 0.9962 0.049 Uiso 1 1 calc R
H6B H 0.4467 0.3798 0.9217 0.049 Uiso 1 1 calc R
C7 C 0.1640(7) 0.3951(6) 0.8777(5) 0.0619(12) Uani 1 1 d .
H7A H 0.0337 0.4796 0.8626 0.093 Uiso 1 1 calc R
H7B H 0.1767 0.2880 0.9688 0.093 Uiso 1 1 calc R
H7C H 0.1850 0.3719 0.7859 0.093 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'
O O 0.0106 0.0060 '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'
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
N1 Zn1 N1 180.0 . 2_666
N1 Zn1 O5 89.26(10) . .
N1 Zn1 O5 90.74(10) 2_666 .
N1 Zn1 O5 90.74(10) . 2_666
N1 Zn1 O5 89.26(10) 2_666 2_666
O5 Zn1 O5 180.0 . 2_666
N1 Zn1 O1 78.84(9) . .
N1 Zn1 O1 101.16(9) 2_666 .
O5 Zn1 O1 91.64(10) . .
O5 Zn1 O1 88.36(10) 2_666 .
N1 Zn1 O1 101.16(9) . 2_666
N1 Zn1 O1 78.84(9) 2_666 2_666
O5 Zn1 O1 88.36(10) . 2_666
O5 Zn1 O1 91.64(10) 2_666 2_666
O1 Zn1 O1 180.0 . 2_666
C5 N1 C2 106.4(3) . .
C5 N1 Zn1 142.6(2) . .
C2 N1 Zn1 111.0(2) . .
C5 N2 C3 108.3(3) . .
C1 O1 Zn1 113.8(2) . .
C4 O3 H3 109.5 . .
Zn1 O5 H5C 126.3 . .
Zn1 O5 H5D 124.4 . .
H5C O5 H5D 108.7 . .
H6E O6 H6D 108.9 . .
H7F O7 H7G 108.8 . .
O1 C1 O2 123.3(3) . .
O1 C1 C2 118.1(3) . .
O2 C1 C2 118.6(3) . .
C3 C2 N1 109.8(3) . .
C3 C2 C1 132.0(3) . .
N1 C2 C1 118.2(3) . .
N2 C3 C2 105.5(3) . .
N2 C3 C4 121.6(3) . .
C2 C3 C4 132.9(3) . .
O4 C4 O3 124.5(3) . .
O4 C4 C3 120.1(3) . .
O3 C4 C3 115.5(3) . .
N1 C5 N2 110.0(3) . .
N1 C5 C6 126.5(3) . .
N2 C5 C6 123.4(3) . .
C5 C6 C7 112.7(3) . .
C5 C6 H6A 109.1 . .
C7 C6 H6A 109.1 . .
C5 C6 H6B 109.1 . .
C7 C6 H6B 109.1 . .
H6A C6 H6B 107.8 . .
C6 C7 H7A 109.5 . .
C6 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C6 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N1 2.107(3) .
Zn1 N1 2.107(3) 2_666
Zn1 O5 2.116(2) .
Zn1 O5 2.116(2) 2_666
Zn1 O1 2.169(2) .
Zn1 O1 2.169(2) 2_666
N1 C5 1.324(4) .
N1 C2 1.369(4) .
N2 C5 1.357(4) .
N2 C3 1.366(4) .
O1 C1 1.239(4) .
O2 C1 1.281(4) .
O3 C4 1.289(4) .
O3 H3 0.8200 .
O4 C4 1.223(4) .
O5 H5C 0.8500 .
O5 H5D 0.8500 .
O6 H6E 0.8500 .
O6 H6D 0.8500 .
O7 H7F 0.8500 .
O7 H7G 0.8500 .
C1 C2 1.482(5) .
C2 C3 1.368(4) .
C3 C4 1.489(4) .
C5 C6 1.494(5) .
C6 C7 1.511(5) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 H7A 0.9600 .
C7 H7B 0.9600 .
C7 H7C 0.9600 .
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
N1 Zn1 N1 C5 60(100) 2_666
O5 Zn1 N1 C5 -87.8(4) .
O5 Zn1 N1 C5 92.2(4) 2_666
O1 Zn1 N1 C5 -179.7(4) .
O1 Zn1 N1 C5 0.3(4) 2_666
N1 Zn1 N1 C2 -121(100) 2_666
O5 Zn1 N1 C2 90.2(2) .
O5 Zn1 N1 C2 -89.8(2) 2_666
O1 Zn1 N1 C2 -1.6(2) .
O1 Zn1 N1 C2 178.4(2) 2_666
N1 Zn1 O1 C1 2.4(2) .
N1 Zn1 O1 C1 -177.6(2) 2_666
O5 Zn1 O1 C1 -86.5(3) .
O5 Zn1 O1 C1 93.5(3) 2_666
O1 Zn1 O1 C1 125(100) 2_666
Zn1 O1 C1 O2 178.3(3) .
Zn1 O1 C1 C2 -2.6(4) .
C5 N1 C2 C3 -0.2(4) .
Zn1 N1 C2 C3 -179.0(2) .
C5 N1 C2 C1 179.7(3) .
Zn1 N1 C2 C1 0.9(4) .
O1 C1 C2 C3 -179.0(3) .
O2 C1 C2 C3 0.2(6) .
O1 C1 C2 N1 1.2(5) .
O2 C1 C2 N1 -179.6(3) .
C5 N2 C3 C2 0.0(4) .
C5 N2 C3 C4 178.3(3) .
N1 C2 C3 N2 0.1(4) .
C1 C2 C3 N2 -179.8(3) .
N1 C2 C3 C4 -177.9(3) .
C1 C2 C3 C4 2.3(6) .
N2 C3 C4 O4 -4.3(5) .
C2 C3 C4 O4 173.4(3) .
N2 C3 C4 O3 176.4(3) .
C2 C3 C4 O3 -5.9(6) .
C2 N1 C5 N2 0.2(4) .
Zn1 N1 C5 N2 178.3(2) .
C2 N1 C5 C6 177.2(3) .
Zn1 N1 C5 C6 -4.7(6) .
C3 N2 C5 N1 -0.2(4) .
C3 N2 C5 C6 -177.3(3) .
N1 C5 C6 C7 -71.9(5) .
N2 C5 C6 C7 104.7(4) .
