#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:54:55 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180404 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/73/7207365.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_7207365
loop_
_publ_author_name
'Chen, Min'
'Lu, Yi'
'Fan, Jian'
'Lv, Gao-Chao'
'Zhao, Yue'
'Zhang, Yan'
'Sun, Wei-Yin'
_publ_section_title
;
 High structural diversity controlled by temperature and induction agent
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              2015
_journal_paper_doi               10.1039/c1ce06456h
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         '2(C10 H7 N3 O5 Zn), 3(H2 O)'
_chemical_formula_sum            'C20 H20 N6 O13 Zn2'
_chemical_formula_weight         683.16
_chemical_name_systematic
;
?
;
_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                 123.440(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.592(4)
_cell_length_b                   7.4868(12)
_cell_length_c                   17.275(3)
_cell_measurement_reflns_used    3950
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.39
_cell_measurement_theta_min      2.49
_cell_volume                     2222.4(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0635
_diffrn_reflns_av_sigmaI/netI    0.0442
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5256
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.37
_exptl_absorpt_coefficient_mu    2.250
_exptl_absorpt_correction_T_max  0.6875
_exptl_absorpt_correction_T_min  0.6142
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADBAS (Bruker,2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.042
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1384
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.537
_refine_diff_density_min         -0.561
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     186
_refine_ls_number_reflns         1952
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0336
_refine_ls_R_factor_gt           0.0318
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0571P)²+1.7553P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0939
_refine_ls_wR_factor_ref         0.0949
_reflns_number_gt                1802
_reflns_number_total             1952
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce06456h.txt
_cod_data_source_block           2
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7207365
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
Zn1 Zn 1.008639(17) 0.73793(4) 0.495581(19) 0.01922(17) Uani 1 1 d .
C1 C 0.73574(14) 0.9839(3) 0.45322(18) 0.0178(5) Uani 1 1 d .
H1 H 0.7023 0.9818 0.3889 0.021 Uiso 1 1 calc R
C2 C 0.81114(13) 0.9175(3) 0.49535(16) 0.0168(5) Uani 1 1 d .
C3 C 0.86071(14) 0.9210(3) 0.59080(17) 0.0187(5) Uani 1 1 d .
H3 H 0.9111 0.8768 0.6198 0.022 Uiso 1 1 calc R
C4 C 0.83431(14) 0.9912(3) 0.64246(17) 0.0174(5) Uani 1 1 d .
C5 C 0.76043(14) 1.0578(4) 0.60222(16) 0.0188(5) Uani 1 1 d .
H5 H 0.7443 1.1054 0.6387 0.023 Uiso 1 1 calc R
C6 C 0.71006(14) 1.0533(3) 0.50634(17) 0.0181(5) Uani 1 1 d .
C7 C 0.88997(14) 0.8655(3) 0.80101(17) 0.0214(6) Uani 1 1 d .
H7 H 0.8615 0.7599 0.7829 0.026 Uiso 1 1 calc R
C8 C 0.93491(14) 1.1201(4) 0.79709(17) 0.0203(5) Uani 1 1 d .
H8 H 0.9440 1.2252 0.7759 0.024 Uiso 1 1 calc R
C9 C 0.83952(14) 0.8367(3) 0.43918(17) 0.0196(6) Uani 1 1 d .
C10 C 0.62843(14) 1.1183(3) 0.46340(17) 0.0208(5) Uani 1 1 d .
N1 N 0.88513(12) 0.9919(3) 0.74228(15) 0.0175(5) Uani 1 1 d .
N2 N 0.94027(12) 0.9126(3) 0.88673(14) 0.0193(5) Uani 1 1 d .
N3 N 0.96876(11) 1.0770(3) 0.88425(14) 0.0191(5) Uani 1 1 d .
O1 O 0.90488(12) 0.7604(2) 0.48492(15) 0.0239(5) Uani 1 1 d .
O2 O 0.79683(10) 0.8459(3) 0.35248(12) 0.0270(4) Uani 1 1 d .
O3 O 0.61303(10) 1.1844(3) 0.51897(12) 0.0244(4) Uani 1 1 d .
O4 O 0.58049(11) 1.0999(3) 0.37815(13) 0.0357(5) Uani 1 1 d .
O5 O 0.96426(11) 0.4963(2) 0.40581(13) 0.0223(4) Uani 1 1 d D
H5A H 0.9169 0.5087 0.3633 0.027 Uiso 1 1 d RD
H5B H 0.9883 0.4973 0.3826 0.027 Uiso 1 1 d RD
O6 O 0.82084(10) 0.5716(3) 0.26938(13) 0.0325(5) Uani 1 1 d D
H6A H 0.7798 0.5138 0.2307 0.039 Uiso 1 1 d RD
H6B H 0.8101 0.6643 0.2896 0.039 Uiso 1 1 d RD
O7 O 0.5000 0.8391(6) 0.2500 0.0751(13) Uani 1 2 d SDU
H7A H 0.5292 0.9058 0.2964 0.090 Uiso 1 1 d RD
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
O3 Zn1 O1 171.17(8) 3_545 .
O3 Zn1 N3 98.60(8) 3_545 6_575
O1 Zn1 N3 90.08(8) . 6_575
O3 Zn1 N2 91.12(8) 3_545 2_756
O1 Zn1 N2 88.72(8) . 2_756
N3 Zn1 N2 101.68(9) 6_575 2_756
O3 Zn1 O5 87.75(8) 3_545 .
O1 Zn1 O5 89.80(7) . .
N3 Zn1 O5 95.38(7) 6_575 .
N2 Zn1 O5 162.88(8) 2_756 .
O3 Zn1 O5 84.37(7) 3_545 5_766
O1 Zn1 O5 86.80(7) . 5_766
N3 Zn1 O5 169.46(7) 6_575 5_766
N2 Zn1 O5 88.32(7) 2_756 5_766
O5 Zn1 O5 74.57(8) . 5_766
C6 C1 C2 120.6(2) . .
C6 C1 H1 119.7 . .
C2 C1 H1 119.7 . .
C3 C2 C1 119.6(2) . .
C3 C2 C9 118.9(2) . .
C1 C2 C9 121.5(2) . .
C4 C3 C2 119.0(2) . .
C4 C3 H3 120.5 . .
C2 C3 H3 120.5 . .
C5 C4 C3 122.2(2) . .
C5 C4 N1 118.4(2) . .
C3 C4 N1 119.3(2) . .
C4 C5 C6 119.1(2) . .
C4 C5 H5 120.4 . .
C6 C5 H5 120.4 . .
C1 C6 C5 119.5(2) . .
C1 C6 C10 121.8(2) . .
C5 C6 C10 118.7(2) . .
N2 C7 N1 110.3(2) . .
N2 C7 H7 124.8 . .
N1 C7 H7 124.8 . .
N3 C8 N1 110.6(2) . .
N3 C8 H8 124.7 . .
N1 C8 H8 124.7 . .
O2 C9 O1 125.3(2) . .
O2 C9 C2 118.8(2) . .
O1 C9 C2 115.9(2) . .
O4 C10 O3 124.9(2) . .
O4 C10 C6 119.4(2) . .
O3 C10 C6 115.7(2) . .
C8 N1 C7 105.1(2) . .
C8 N1 C4 128.0(2) . .
C7 N1 C4 126.9(2) . .
C7 N2 N3 107.02(19) . .
C7 N2 Zn1 125.43(18) . 2_756
N3 N2 Zn1 125.54(14) . 2_756
C8 N3 N2 106.97(19) . .
C8 N3 Zn1 125.12(19) . 6_576
N2 N3 Zn1 120.83(14) . 6_576
C9 O1 Zn1 142.55(18) . .
C10 O3 Zn1 128.07(16) . 3_455
Zn1 O5 Zn1 105.43(8) . 5_766
Zn1 O5 H5A 110.6 . .
Zn1 O5 H5A 115.1 5_766 .
Zn1 O5 H5B 102.4 . .
Zn1 O5 H5B 114.9 5_766 .
H5A O5 H5B 107.7 . .
H6A O6 H6B 111.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O3 1.9968(18) 3_545
Zn1 O1 2.048(2) .
Zn1 N3 2.134(2) 6_575
Zn1 N2 2.143(2) 2_756
Zn1 O5 2.2252(18) .
Zn1 O5 2.2890(18) 5_766
C1 C6 1.388(3) .
C1 C2 1.394(3) .
C1 H1 0.9300 .
C2 C3 1.381(3) .
C2 C9 1.508(3) .
C3 C4 1.379(3) .
C3 H3 0.9300 .
C4 C5 1.371(3) .
C4 N1 1.442(3) .
C5 C6 1.388(3) .
C5 H5 0.9300 .
C6 C10 1.496(3) .
C7 N2 1.304(3) .
C7 N1 1.350(3) .
C7 H7 0.9300 .
C8 N3 1.304(3) .
C8 N1 1.341(3) .
C8 H8 0.9300 .
C9 O2 1.253(3) .
C9 O1 1.261(3) .
C10 O4 1.249(3) .
C10 O3 1.266(3) .
N2 N3 1.374(3) .
N2 Zn1 2.143(2) 2_756
N3 Zn1 2.134(2) 6_576
O3 Zn1 1.9968(18) 3_455
O5 Zn1 2.2890(18) 5_766
O5 H5A 0.8430 .
O5 H5B 0.7902 .
O6 H6A 0.8523 .
O6 H6B 0.8583 .
O7 H7A 0.8500 .
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 -0.1(4) . .
C6 C1 C2 C9 178.2(2) . .
C1 C2 C3 C4 -0.2(4) . .
C9 C2 C3 C4 -178.6(2) . .
C2 C3 C4 C5 -0.1(4) . .
C2 C3 C4 N1 178.7(2) . .
C3 C4 C5 C6 0.6(4) . .
N1 C4 C5 C6 -178.1(2) . .
C2 C1 C6 C5 0.6(4) . .
C2 C1 C6 C10 -177.3(2) . .
C4 C5 C6 C1 -0.9(4) . .
C4 C5 C6 C10 177.1(2) . .
C3 C2 C9 O2 -174.5(2) . .
C1 C2 C9 O2 7.1(4) . .
C3 C2 C9 O1 7.2(3) . .
C1 C2 C9 O1 -171.2(2) . .
C1 C6 C10 O4 4.5(4) . .
C5 C6 C10 O4 -173.5(3) . .
C1 C6 C10 O3 -177.6(2) . .
C5 C6 C10 O3 4.5(4) . .
N3 C8 N1 C7 0.1(3) . .
N3 C8 N1 C4 177.3(2) . .
N2 C7 N1 C8 -0.6(3) . .
N2 C7 N1 C4 -177.9(2) . .
C5 C4 N1 C8 -90.6(3) . .
C3 C4 N1 C8 90.6(3) . .
C5 C4 N1 C7 86.1(3) . .
C3 C4 N1 C7 -92.7(3) . .
N1 C7 N2 N3 0.8(3) . .
N1 C7 N2 Zn1 -163.73(16) . 2_756
N1 C8 N3 N2 0.4(3) . .
N1 C8 N3 Zn1 -150.04(17) . 6_576
C7 N2 N3 C8 -0.7(3) . .
Zn1 N2 N3 C8 163.78(17) 2_756 .
C7 N2 N3 Zn1 151.23(17) . 6_576
Zn1 N2 N3 Zn1 -44.3(2) 2_756 6_576
O2 C9 O1 Zn1 47.3(4) . .
C2 C9 O1 Zn1 -134.5(2) . .
N3 Zn1 O1 C9 0.8(3) 6_575 .
N2 Zn1 O1 C9 102.5(3) 2_756 .
O5 Zn1 O1 C9 -94.5(3) . .
O5 Zn1 O1 C9 -169.1(3) 5_766 .
O4 C10 O3 Zn1 11.8(4) . 3_455
C6 C10 O3 Zn1 -165.99(17) . 3_455
O3 Zn1 O5 Zn1 84.78(8) 3_545 5_766
O1 Zn1 O5 Zn1 -86.74(8) . 5_766
N3 Zn1 O5 Zn1 -176.80(7) 6_575 5_766
N2 Zn1 O5 Zn1 -1.7(3) 2_756 5_766
O5 Zn1 O5 Zn1 0.0 5_766 5_766
