#------------------------------------------------------------------------------
#$Date: 2017-02-04 16:10:10 +0200 (Sat, 04 Feb 2017) $
#$Revision: 191706 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/58/7055892.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_7055892
loop_
_publ_author_name
'Li, Huijun'
'Wang, Yuan'
'He, Yaling'
'Xu, Zhouqing'
'Zhao, Xiaolei'
'Han, Yi'
_publ_section_title
;
 Synthesis of several novel coordination complexes: ion exchange, magnetic
 and photocatalytic studies
;
_journal_issue                   3
_journal_name_full               'New J. Chem.'
_journal_page_first              1046
_journal_paper_doi               10.1039/C6NJ02863B
_journal_volume                  41
_journal_year                    2017
_chemical_formula_sum            'C16 H13 N O7 Zn'
_chemical_formula_weight         396.64
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2016-11-30 deposited with the CCDC.
2016-12-13 downloaded from the CCDC.
;
_cell_angle_alpha                97.9470(10)
_cell_angle_beta                 95.9170(10)
_cell_angle_gamma                113.0620(10)
_cell_formula_units_Z            2
_cell_length_a                   7.9019(5)
_cell_length_b                   9.7220(6)
_cell_length_c                   10.8821(7)
_cell_measurement_reflns_used    3432
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.225
_cell_measurement_theta_min      0.930
_cell_volume                     750.36(8)
_computing_data_collection       'Bruker SMART'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.930
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0145
_diffrn_reflns_av_unetI/netI     0.0310
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.930
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4735
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.930
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.225
_diffrn_reflns_theta_min         1.918
_exptl_absorpt_coefficient_mu    1.679
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.756
_exptl_crystal_description       block
_exptl_crystal_F_000             404
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.444
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         3432
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0336
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0435P)²+0.3294P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0820
_refine_ls_wR_factor_ref         0.0857
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2981
_reflns_number_total             3432
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6nj02863b2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7055892--7055899.cif.'
_cod_database_code               7055892
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.633
_shelx_estimated_absorpt_t_max   0.730
_shelxl_version_number           2014-3
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Zn1 Zn 1.16808(3) 1.39362(3) 1.02354(3) 0.03107(10) Uani 1 1 d D .
C1 C 0.6343(3) 1.1316(2) 0.8829(2) 0.0232(4) Uani 1 1 d . .
C2 C 0.6980(3) 1.0215(2) 0.9064(2) 0.0242(4) Uani 1 1 d . .
H2 H 0.8155 1.0497 0.9537 0.029 Uiso 1 1 calc R U
C3 C 0.5834(3) 0.8686(2) 0.8582(2) 0.0242(4) Uani 1 1 d . .
C4 C 0.4072(3) 0.8263(2) 0.7896(2) 0.0253(4) Uani 1 1 d . .
H4 H 0.3307 0.7236 0.7594 0.030 Uiso 1 1 calc R U
C5 C 0.3439(3) 0.9366(2) 0.76560(19) 0.0226(4) Uani 1 1 d . .
C6 C 0.4592(3) 1.0901(2) 0.8126(2) 0.0240(4) Uani 1 1 d . .
H6 H 0.4184 1.1647 0.7969 0.029 Uiso 1 1 calc R U
C7 C 0.7564(3) 1.2960(2) 0.9343(2) 0.0263(4) Uani 1 1 d . .
C8 C 0.6478(3) 0.7479(3) 0.8835(2) 0.0316(5) Uani 1 1 d . .
C10 C 0.0642(3) 0.7624(3) 0.6108(2) 0.0366(6) Uani 1 1 d . .
C11 C -0.1143(3) 0.7669(3) 0.5626(2) 0.0344(5) Uani 1 1 d . .
C12 C -0.2642(4) 0.6578(3) 0.4758(3) 0.0464(7) Uani 1 1 d . .
H12 H -0.2629 0.5656 0.4404 0.056 Uiso 1 1 calc R U
C13 C -0.4151(4) 0.6916(4) 0.4442(3) 0.0510(7) Uani 1 1 d . .
H13 H -0.5179 0.6211 0.3864 0.061 Uiso 1 1 calc R U
C14 C -0.4154(4) 0.8290(4) 0.4975(3) 0.0477(7) Uani 1 1 d . .
H14 H -0.5189 0.8491 0.4745 0.057 Uiso 1 1 calc R U
C15 C -0.2648(3) 0.9385(4) 0.5846(2) 0.0412(6) Uani 1 1 d . .
H15 H -0.2657 1.0310 0.6197 0.049 Uiso 1 1 calc R U
C16 C -0.1138(3) 0.9041(3) 0.6170(2) 0.0302(5) Uani 1 1 d . .
C17 C 0.0668(3) 0.9965(3) 0.7064(2) 0.0310(5) Uani 1 1 d . .
H17A H 0.1364 1.0916 0.6807 0.037 Uiso 1 1 calc R U
H17B H 0.0452 1.0184 0.7917 0.037 Uiso 1 1 calc R U
N1 N 0.1643(2) 0.8954(2) 0.69643(18) 0.0271(4) Uani 1 1 d . .
O1 O 0.7096(2) 1.39287(18) 0.89140(17) 0.0388(4) Uani 1 1 d . .
O2 O 0.8961(2) 1.33018(18) 1.01786(16) 0.0336(4) Uani 1 1 d . .
O3 O 0.8161(3) 0.7911(2) 0.9353(2) 0.0494(5) Uani 1 1 d . .
O4 O 0.5427(3) 0.6123(2) 0.8563(2) 0.0611(6) Uani 1 1 d . .
O5 O 0.1173(3) 0.6628(2) 0.5781(2) 0.0725(8) Uani 1 1 d . .
O6 O 1.2106(3) 1.3889(2) 0.84655(19) 0.0458(4) Uani 1 1 d D .
O7 O 0.9202(4) 0.3724(4) 0.6859(3) 0.0812(8) Uani 1 1 d D .
H6B H 1.310(2) 1.459(4) 0.835(3) 0.122 Uiso 1 1 d D U
H6A H 1.125(2) 1.390(5) 0.794(2) 0.122 Uiso 1 1 d D U
H7A H 0.913(7) 0.384(6) 0.6095(16) 0.122 Uiso 1 1 d D U
H7B H 0.880(7) 0.434(5) 0.723(4) 0.122 Uiso 1 1 d D U
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'
S S 0.1246 0.1234 '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
O1 Zn1 O3 132.27(8) 2_787 2_777
O1 Zn1 O2 106.91(7) 2_787 .
O3 Zn1 O2 98.12(8) 2_777 .
O1 Zn1 O6 106.33(8) 2_787 .
O3 Zn1 O6 104.40(9) 2_777 .
O2 Zn1 O6 106.55(8) . .
O1 Zn1 C8 107.64(7) 2_787 2_777
O3 Zn1 C8 28.31(7) 2_777 2_777
O2 Zn1 C8 123.66(7) . 2_777
O6 Zn1 C8 104.62(8) . 2_777
C6 C1 C2 120.70(19) . .
C6 C1 C7 119.89(18) . .
C2 C1 C7 119.42(18) . .
C3 C2 C1 119.05(18) . .
C4 C3 C2 120.57(19) . .
C4 C3 C8 119.32(19) . .
C2 C3 C8 120.09(19) . .
C3 C4 C5 120.32(19) . .
C4 C5 C6 119.29(18) . .
C4 C5 N1 121.05(18) . .
C6 C5 N1 119.65(18) . .
C1 C6 C5 120.07(18) . .
O2 C7 O1 124.0(2) . .
O2 C7 C1 118.91(19) . .
O1 C7 C1 117.11(18) . .
O4 C8 O3 120.7(2) . .
O4 C8 C3 121.8(2) . .
O3 C8 C3 117.4(2) . .
O4 C8 Zn1 74.04(14) . 2_777
O3 C8 Zn1 47.10(11) . 2_777
C3 C8 Zn1 162.89(17) . 2_777
O5 C10 N1 126.1(2) . .
O5 C10 C11 127.2(2) . .
N1 C10 C11 106.7(2) . .
C16 C11 C12 122.3(2) . .
C16 C11 C10 108.9(2) . .
C12 C11 C10 128.8(2) . .
C13 C12 C11 117.4(3) . .
C12 C13 C14 120.8(3) . .
C13 C14 C15 121.8(3) . .
C16 C15 C14 117.4(3) . .
C11 C16 C15 120.3(2) . .
C11 C16 C17 109.56(19) . .
C15 C16 C17 130.1(2) . .
N1 C17 C16 102.38(18) . .
C10 N1 C5 125.19(18) . .
C10 N1 C17 112.43(17) . .
C5 N1 C17 122.34(17) . .
C7 O1 Zn1 119.21(14) . 2_787
C7 O2 Zn1 136.25(16) . .
C8 O3 Zn1 104.59(15) . 2_777
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 1.9524(16) 2_787
Zn1 O3 1.9571(17) 2_777
Zn1 O2 1.9813(16) .
Zn1 O6 1.986(2) .
Zn1 C8 2.586(2) 2_777
C1 C6 1.386(3) .
C1 C2 1.391(3) .
C1 C7 1.494(3) .
C2 C3 1.391(3) .
C3 C4 1.385(3) .
C3 C8 1.497(3) .
C4 C5 1.393(3) .
C5 C6 1.395(3) .
C5 N1 1.411(3) .
C7 O2 1.256(3) .
C7 O1 1.265(3) .
C8 O4 1.225(3) .
C8 O3 1.267(3) .
C8 Zn1 2.586(2) 2_777
C10 O5 1.222(3) .
C10 N1 1.371(3) .
C10 C11 1.473(3) .
C11 C16 1.380(3) .
C11 C12 1.388(3) .
C12 C13 1.379(4) .
C13 C14 1.382(4) .
C14 C15 1.394(4) .
C15 C16 1.385(3) .
C16 C17 1.502(3) .
C17 N1 1.468(3) .
O1 Zn1 1.9524(16) 2_787
O3 Zn1 1.9571(17) 2_777
