#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/73/7207366.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_7207366
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         'C10 H7 N3 O5 Zn'
_chemical_formula_sum            'C10 H7 N3 O5 Zn'
_chemical_formula_weight         314.56
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 115.701(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.3253(18)
_cell_length_b                   10.6116(17)
_cell_length_c                   11.0121(19)
_cell_measurement_reflns_used    2152
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.86
_cell_measurement_theta_min      2.19
_cell_volume                     1087.2(3)
_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  0.0579
_diffrn_reflns_av_sigmaI/netI    0.0521
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5303
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.81
_exptl_absorpt_coefficient_mu    2.281
_exptl_absorpt_correction_T_max  0.6337
_exptl_absorpt_correction_T_min  0.5676
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADBAS (Bruker,2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.922
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.745
_refine_diff_density_min         -0.461
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         1917
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0374
_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)+(0.0538P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0939
_refine_ls_wR_factor_ref         0.0967
_reflns_number_gt                1668
_reflns_number_total             1917
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce06456h.txt
_cod_data_source_block           3
_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_Hall     '-P 2ybc '
_cod_original_sg_symbol_H-M      'P2(1)/c '
_cod_database_code               7207366
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.80018(4) 0.61056(3) 1.17869(3) 0.02319(17) Uani 1 1 d .
C1 C 0.3743(4) 0.9004(3) 1.0738(3) 0.0218(8) Uani 1 1 d .
H1 H 0.4087 0.8979 1.1670 0.026 Uiso 1 1 calc R
C2 C 0.4456(3) 0.8322(3) 1.0139(3) 0.0224(7) Uani 1 1 d .
C3 C 0.3960(4) 0.8368(3) 0.8739(3) 0.0237(8) Uani 1 1 d .
H3 H 0.4427 0.7927 0.8315 0.028 Uiso 1 1 calc R
C4 C 0.2765(4) 0.9081(3) 0.8009(3) 0.0220(8) Uani 1 1 d .
C5 C 0.2044(4) 0.9754(3) 0.8598(3) 0.0214(7) Uani 1 1 d .
C6 C 0.2542(4) 0.9716(3) 0.9997(3) 0.0199(7) Uani 1 1 d .
C7 C 0.1525(4) 0.8280(3) 0.5617(3) 0.0243(8) Uani 1 1 d .
H7 H 0.1288 0.7482 0.5808 0.029 Uiso 1 1 calc R
H5 H 0.1237 1.0232 0.8072 0.029 Uiso 1 1 d R
C8 C 0.2360(4) 1.0162(3) 0.5863(3) 0.0287(8) Uani 1 1 d .
H8 H 0.2810 1.0917 0.6244 0.034 Uiso 1 1 calc R
C9 C 0.5747(4) 0.7557(3) 1.0983(4) 0.0278(8) Uani 1 1 d .
C10 C 0.1788(4) 1.0431(3) 1.0673(3) 0.0222(8) Uani 1 1 d .
N1 N 0.2240(3) 0.9161(2) 0.6551(2) 0.0203(6) Uani 1 1 d .
N2 N 0.1212(3) 0.8696(2) 0.4417(3) 0.0252(7) Uani 1 1 d .
N3 N 0.1744(3) 0.9909(2) 0.4565(3) 0.0251(7) Uani 1 1 d .
O1 O 0.6254(3) 0.7601(2) 1.2222(2) 0.0406(7) Uani 1 1 d .
O2 O 0.6291(3) 0.6889(2) 1.0367(2) 0.0371(7) Uani 1 1 d .
O3 O 0.2057(3) 1.0026(2) 1.1857(2) 0.0261(6) Uani 1 1 d .
O4 O 0.0997(3) 1.1325(2) 1.0120(2) 0.0278(6) Uani 1 1 d .
O5 O 0.9539(3) 0.7333(2) 1.2074(2) 0.0288(6) Uani 1 1 d .
H5A H 1.0046 0.7762 1.2771 0.035 Uiso 1 1 d R
H5B H 0.9378 0.7779 1.1382 0.035 Uiso 1 1 d 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
O3 Zn1 O2 123.72(12) 2_647 .
O3 Zn1 O5 124.72(10) 2_647 .
O2 Zn1 O5 103.40(11) . .
O3 Zn1 N3 104.70(11) 2_647 2_646
O2 Zn1 N3 92.17(10) . 2_646
O5 Zn1 N3 100.22(11) . 2_646
C6 C1 C2 122.1(3) . .
C6 C1 H1 118.9 . .
C2 C1 H1 118.9 . .
C1 C2 C3 119.3(3) . .
C1 C2 C9 120.2(3) . .
C3 C2 C9 120.5(3) . .
C4 C3 C2 118.1(3) . .
C4 C3 H3 120.9 . .
C2 C3 H3 120.9 . .
C3 C4 C5 122.8(3) . .
C3 C4 N1 119.2(3) . .
C5 C4 N1 118.0(3) . .
C4 C5 C6 119.2(3) . .
C4 C5 H5 120.6 . .
C6 C5 H5 120.2 . .
C1 C6 C5 118.4(3) . .
C1 C6 C10 120.8(3) . .
C5 C6 C10 120.8(3) . .
N2 C7 N1 110.7(3) . .
N2 C7 H7 124.6 . .
N1 C7 H7 124.6 . .
N3 C8 N1 109.4(3) . .
N3 C8 H8 125.3 . .
N1 C8 H8 125.3 . .
O1 C9 O2 122.6(3) . .
O1 C9 C2 120.3(3) . .
O2 C9 C2 117.0(3) . .
O4 C10 O3 124.5(3) . .
O4 C10 C6 121.5(3) . .
O3 C10 C6 113.9(3) . .
C8 N1 C7 105.8(3) . .
C8 N1 C4 125.9(3) . .
C7 N1 C4 128.3(3) . .
C7 N2 N3 106.7(3) . .
C8 N3 N2 107.4(3) . .
C8 N3 Zn1 120.4(2) . 2_656
N2 N3 Zn1 131.1(2) . 2_656
C9 O2 Zn1 105.3(2) . .
C10 O3 Zn1 121.9(2) . 2_657
Zn1 O5 H5A 129.6 . .
Zn1 O5 H5B 113.2 . .
H5A O5 H5B 108.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O3 1.903(2) 2_647
Zn1 O2 1.965(2) .
Zn1 O5 1.970(2) .
Zn1 N3 2.058(3) 2_646
C1 C6 1.378(5) .
C1 C2 1.386(5) .
C1 H1 0.9300 .
C2 C3 1.398(5) .
C2 C9 1.492(5) .
C3 C4 1.371(5) .
C3 H3 0.9300 .
C4 C5 1.379(5) .
C4 N1 1.457(4) .
C5 C6 1.397(4) .
C5 H5 0.9323 .
C6 C10 1.496(5) .
C7 N2 1.295(4) .
C7 N1 1.349(4) .
C7 H7 0.9300 .
C8 N3 1.315(4) .
C8 N1 1.342(4) .
C8 H8 0.9300 .
C9 O1 1.232(4) .
C9 O2 1.269(4) .
C10 O4 1.227(4) .
C10 O3 1.284(4) .
N2 N3 1.381(3) .
N3 Zn1 2.058(3) 2_656
O3 Zn1 1.903(2) 2_657
O5 H5A 0.8500 .
O5 H5B 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 1.0(5) . .
C6 C1 C2 C9 -179.6(3) . .
C1 C2 C3 C4 -0.8(5) . .
C9 C2 C3 C4 179.8(3) . .
C2 C3 C4 C5 0.3(5) . .
C2 C3 C4 N1 179.0(3) . .
C3 C4 C5 C6 0.1(5) . .
N1 C4 C5 C6 -178.7(3) . .
C2 C1 C6 C5 -0.5(5) . .
C2 C1 C6 C10 179.4(3) . .
C4 C5 C6 C1 0.0(5) . .
C4 C5 C6 C10 -179.9(3) . .
C1 C2 C9 O1 -5.5(5) . .
C3 C2 C9 O1 173.9(3) . .
C1 C2 C9 O2 175.4(3) . .
C3 C2 C9 O2 -5.2(5) . .
C1 C6 C10 O4 159.3(3) . .
C5 C6 C10 O4 -20.8(5) . .
C1 C6 C10 O3 -20.3(4) . .
C5 C6 C10 O3 159.6(3) . .
N3 C8 N1 C7 0.2(4) . .
N3 C8 N1 C4 -178.9(3) . .
N2 C7 N1 C8 -0.1(4) . .
N2 C7 N1 C4 179.0(3) . .
C3 C4 N1 C8 -106.6(4) . .
C5 C4 N1 C8 72.2(5) . .
C3 C4 N1 C7 74.6(5) . .
C5 C4 N1 C7 -106.6(4) . .
N1 C7 N2 N3 -0.1(4) . .
N1 C8 N3 N2 -0.3(4) . .
N1 C8 N3 Zn1 -170.0(2) . 2_656
C7 N2 N3 C8 0.2(4) . .
C7 N2 N3 Zn1 168.4(3) . 2_656
O1 C9 O2 Zn1 -2.1(4) . .
C2 C9 O2 Zn1 177.0(2) . .
O3 Zn1 O2 C9 59.9(3) 2_647 .
O5 Zn1 O2 C9 -89.7(2) . .
N3 Zn1 O2 C9 169.2(2) 2_646 .
O4 C10 O3 Zn1 -28.1(5) . 2_657
C6 C10 O3 Zn1 151.4(2) . 2_657
