#------------------------------------------------------------------------------
#$Date: 2019-11-26 07:13:36 +0200 (Tue, 26 Nov 2019) $
#$Revision: 242921 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/80/7238051.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_7238051
loop_
_publ_author_name
'Di, Ling'
'Xia, Zhengqiang'
'Li, Jian'
'Geng, Zhongxing'
'Li, Chun'
'Xing, Yang'
'Yang, Zhanxu'
_publ_section_title
;
 Selective sensing and visualization of pesticides by ABW-type
 metal--organic framework based luminescent sensors
;
_journal_issue                   66
_journal_name_full               'RSC Advances'
_journal_page_first              38469
_journal_paper_doi               10.1039/C9RA08940C
_journal_volume                  9
_journal_year                    2019
_chemical_formula_sum            'C31 H24 N7 O12 Zn2'
_chemical_formula_weight         817.31
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/ccdc.csd.cc1p5g7k
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-06-06 deposited with the CCDC.	2019-11-18 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.717(3)
_cell_length_b                   16.730(3)
_cell_length_c                   27.427(6)
_cell_measurement_temperature    153(2)
_cell_volume                     5835(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0526
_diffrn_reflns_av_sigmaI/netI    0.0555
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            18571
_diffrn_reflns_theta_full        24.88
_diffrn_reflns_theta_max         24.88
_diffrn_reflns_theta_min         2.50
_exptl_absorpt_coefficient_mu    0.865
_exptl_crystal_density_diffrn    0.930
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1660
_platon_squeeze_details
;
;
_refine_diff_density_max         1.380
_refine_diff_density_min         -0.808
_refine_diff_density_rms         0.104
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.481(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         10006
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0667
_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)+(0.1429P)²+1.8559P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1860
_refine_ls_wR_factor_ref         0.1896
_reflns_number_gt                9146
_reflns_number_total             10006
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9ra08940c2.cif
_cod_data_source_block           p
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Orthorhombic' was changed
to 'orthorhombic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'P2(1)2(1)2(1) '
_cod_database_code               7238051
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -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 1.25716(4) 0.42411(3) -0.115165(19) 0.04104(16) Uani 1 1 d .
Zn2 Zn 1.07003(4) 0.56333(3) -0.099940(18) 0.04249(17) Uani 1 1 d .
O1 O 1.1516(3) 0.3658(2) -0.07154(15) 0.0552(9) Uani 1 1 d .
O2 O 1.0478(5) 0.4709(3) -0.05853(18) 0.0767(15) Uani 1 1 d .
O3 O 0.7727(4) 0.2726(2) 0.12538(16) 0.0637(11) Uani 1 1 d .
O4 O 0.8598(3) 0.1620(2) 0.10333(19) 0.0628(11) Uani 1 1 d .
O5 O 0.9758(4) 0.6320(2) -0.06382(15) 0.0615(11) Uani 1 1 d .
O6 O 1.0190(3) 0.7356(2) -0.10968(12) 0.0464(8) Uani 1 1 d .
O7 O 0.7109(4) 0.8967(2) 0.09212(15) 0.0599(11) Uani 1 1 d .
O8 O 0.8047(4) 0.9991(2) 0.06153(16) 0.0579(10) Uani 1 1 d .
O9 O 0.4582(3) 0.4590(3) 0.33415(15) 0.0592(10) Uani 1 1 d .
O10 O 0.3521(3) 0.5657(3) 0.33050(14) 0.0542(9) Uani 1 1 d .
N1 N 0.7157(4) 0.5093(2) 0.11052(16) 0.0463(9) Uani 1 1 d .
N2 N 0.8251(4) 0.5305(2) 0.04139(17) 0.0529(11) Uani 1 1 d .
N3 N 0.7276(3) 0.6400(2) 0.07390(15) 0.0442(9) Uani 1 1 d .
N4 N 0.8424(4) 0.6510(2) 0.00692(18) 0.0570(13) Uani 1 1 d .
H4A H 0.8686 0.6224 -0.0161 0.068 Uiso 1 1 calc R
N5 N 0.8093(4) 0.4062(2) 0.07836(18) 0.0565(12) Uani 1 1 d .
H5A H 0.7757 0.3789 0.0999 0.068 Uiso 1 1 calc R
N6 N 0.6201(4) 0.6207(3) 0.13813(15) 0.0474(10) Uani 1 1 d .
H6A H 0.6037 0.6694 0.1316 0.057 Uiso 1 1 calc R
C1 C 0.7945(5) 0.6079(3) 0.0432(2) 0.0510(13) Uani 1 1 d .
C2 C 0.6905(4) 0.5870(3) 0.10670(18) 0.0439(10) Uani 1 1 d .
C3 C 0.7838(4) 0.4848(3) 0.0763(2) 0.0463(11) Uani 1 1 d .
C4 C 0.8827(5) 0.3622(3) 0.0505(2) 0.0511(12) Uani 1 1 d .
C5 C 1.0761(5) 0.3994(3) -0.0507(2) 0.0540(13) Uani 1 1 d .
C6 C 0.9425(5) 0.3988(3) 0.0141(2) 0.0582(14) Uani 1 1 d .
H6B H 0.9343 0.4531 0.0080 0.070 Uiso 1 1 calc R
C7 C 1.0145(5) 0.3546(3) -0.0133(2) 0.0594(15) Uani 1 1 d .
C8 C 1.0270(6) 0.2742(3) -0.0056(2) 0.0638(16) Uani 1 1 d .
H8A H 1.0731 0.2442 -0.0245 0.077 Uiso 1 1 calc R
C9 C 0.9681(6) 0.2391(3) 0.0315(3) 0.0637(16) Uani 1 1 d .
H9A H 0.9775 0.1849 0.0377 0.076 Uiso 1 1 calc R
C10 C 0.8963(4) 0.2809(3) 0.0597(2) 0.0477(11) Uani 1 1 d .
C11 C 0.8382(5) 0.2368(3) 0.0998(2) 0.0541(13) Uani 1 1 d .
C12 C 0.8563(5) 0.7339(3) 0.0008(2) 0.0504(13) Uani 1 1 d .
C13 C 0.9204(4) 0.7611(3) -0.03742(18) 0.0454(11) Uani 1 1 d .
C14 C 0.9399(5) 0.8426(3) -0.0420(2) 0.0546(13) Uani 1 1 d .
H14A H 0.9833 0.8605 -0.0671 0.065 Uiso 1 1 calc R
C15 C 0.8959(5) 0.8984(3) -0.0098(2) 0.0540(13) Uani 1 1 d .
H15A H 0.9095 0.9527 -0.0134 0.065 Uiso 1 1 calc R
C16 C 0.8304(5) 0.8703(3) 0.0281(2) 0.0491(12) Uani 1 1 d .
C17 C 0.8092(5) 0.7896(3) 0.03253(19) 0.0471(11) Uani 1 1 d .
H17A H 0.7635 0.7719 0.0567 0.057 Uiso 1 1 calc R
C18 C 0.7796(4) 0.9270(3) 0.06179(19) 0.0494(11) Uani 1 1 d .
C19 C 0.9746(5) 0.7083(3) -0.07318(19) 0.0470(11) Uani 1 1 d .
C20 C 0.5701(4) 0.5886(3) 0.17954(17) 0.0465(11) Uani 1 1 d .
C21 C 0.6040(5) 0.5218(4) 0.2045(2) 0.0595(15) Uani 1 1 d .
H21A H 0.6600 0.4918 0.1926 0.071 Uiso 1 1 calc R
C22 C 0.4852(5) 0.6331(4) 0.1969(2) 0.0667(18) Uani 1 1 d .
H22A H 0.4615 0.6776 0.1798 0.080 Uiso 1 1 calc R
C23 C 0.5541(5) 0.4998(4) 0.2471(2) 0.0570(14) Uani 1 1 d .
H23A H 0.5767 0.4543 0.2636 0.068 Uiso 1 1 calc R
C24 C 0.4357(5) 0.6098(4) 0.2405(2) 0.0642(16) Uani 1 1 d .
H24A H 0.3788 0.6389 0.2523 0.077 Uiso 1 1 calc R
C25 C 0.4710(4) 0.5440(3) 0.26595(18) 0.0483(12) Uani 1 1 d .
C26 C 0.4222(4) 0.5215(3) 0.31317(19) 0.0485(11) Uani 1 1 d .
O11 O 1.3550(4) 0.4763(3) -0.1657(2) 0.0789(15) Uani 1 1 d .
O12 O 1.0635(7) 1.0134(13) 0.1622(4) 0.248(9) Uani 1 1 d .
N7 N 1.2146(8) 1.0191(11) 0.1188(5) 0.179(7) Uani 1 1 d .
C30 C 1.2533(9) 1.0308(9) 0.0720(6) 0.150(6) Uani 1 1 d .
H30A H 1.2892 0.9834 0.0603 0.180 Uiso 1 1 calc R
H30B H 1.3017 1.0756 0.0711 0.180 Uiso 1 1 calc R
C28 C 1.0668(9) 1.0322(11) 0.0758(6) 0.163(7) Uani 1 1 d .
H28A H 1.0192 1.0775 0.0776 0.196 Uiso 1 1 calc R
H28B H 1.0272 0.9853 0.0661 0.196 Uiso 1 1 calc R
C27 C 1.1164(9) 1.0197(10) 0.1205(6) 0.136(5) Uani 1 1 d .
C31 C 1.2822(18) 1.046(3) 0.1560(9) 0.47(4) Uani 1 1 d .
H31A H 1.2505 1.0358 0.1871 0.699 Uiso 1 1 calc R
H31D H 1.2945 1.1021 0.1523 0.699 Uiso 1 1 calc R
H31B H 1.3479 1.0177 0.1539 0.699 Uiso 1 1 calc R
C29 C 1.1543(13) 1.0484(14) 0.0408(7) 0.202(9) Uani 1 1 d .
H29C H 1.1533 1.1035 0.0297 0.242 Uiso 1 1 calc R
H29A H 1.1505 1.0132 0.0127 0.242 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'
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
O4 Zn1 O10 129.11(18) 4 2_664
O4 Zn1 O8 98.35(17) 4 4_565
O10 Zn1 O8 132.30(16) 2_664 4_565
O4 Zn1 O1 89.37(16) 4 .
O10 Zn1 O1 91.16(17) 2_664 .
O8 Zn1 O1 94.18(18) 4_565 .
O4 Zn1 O11 91.2(2) 4 .
O10 Zn1 O11 83.37(18) 2_664 .
O8 Zn1 O11 92.3(2) 4_565 .
O1 Zn1 O11 173.4(2) . .
O9 Zn2 O7 110.70(19) 2_664 4_565
O9 Zn2 O5 119.51(19) 2_664 .
O7 Zn2 O5 108.3(2) 4_565 .
O9 Zn2 O2 112.1(2) 2_664 .
O7 Zn2 O2 110.3(2) 4_565 .
O5 Zn2 O2 94.78(16) . .
C5 O1 Zn1 123.8(3) . .
C5 O2 Zn2 144.2(4) . .
C11 O4 Zn1 125.7(4) . 4_455
C19 O5 Zn2 119.3(3) . .
C18 O7 Zn2 123.9(4) . 4_465
C18 O8 Zn1 121.9(3) . 4_465
C26 O9 Zn2 121.8(4) . 2_665
C26 O10 Zn1 144.1(4) . 2_665
C3 N1 C2 113.3(4) . .
C3 N2 C1 114.1(4) . .
C1 N3 C2 112.7(4) . .
C1 N4 C12 131.3(4) . .
C1 N4 H4A 114.3 . .
C12 N4 H4A 114.3 . .
C3 N5 C4 129.9(5) . .
C3 N5 H5A 115.1 . .
C4 N5 H5A 115.1 . .
C2 N6 C20 130.5(4) . .
C2 N6 H6A 114.8 . .
C20 N6 H6A 114.8 . .
N3 C1 N2 127.0(5) . .
N3 C1 N4 122.6(4) . .
N2 C1 N4 110.4(5) . .
N1 C2 N3 127.2(4) . .
N1 C2 N6 120.5(4) . .
N3 C2 N6 112.3(4) . .
N2 C3 N1 125.6(4) . .
N2 C3 N5 119.4(5) . .
N1 C3 N5 115.0(4) . .
C10 C4 C6 119.2(5) . .
C10 C4 N5 119.5(5) . .
C6 C4 N5 121.2(4) . .
O1 C5 O2 124.4(5) . .
O1 C5 C7 119.4(4) . .
O2 C5 C7 116.2(5) . .
C7 C6 C4 120.7(5) . .
C7 C6 H6B 119.7 . .
C4 C6 H6B 119.7 . .
C8 C7 C6 120.8(6) . .
C8 C7 C5 122.6(5) . .
C6 C7 C5 116.6(5) . .
C7 C8 C9 117.7(6) . .
C7 C8 H8A 121.2 . .
C9 C8 H8A 121.2 . .
C10 C9 C8 123.2(5) . .
C10 C9 H9A 118.4 . .
C8 C9 H9A 118.4 . .
C9 C10 C4 118.3(5) . .
C9 C10 C11 118.7(5) . .
C4 C10 C11 123.0(5) . .
O3 C11 O4 124.7(6) . .
O3 C11 C10 120.2(5) . .
O4 C11 C10 115.1(5) . .
C13 C12 N4 118.8(4) . .
C13 C12 C17 119.6(4) . .
N4 C12 C17 121.6(4) . .
C14 C13 C12 119.3(5) . .
C14 C13 C19 116.0(5) . .
C12 C13 C19 124.7(4) . .
C13 C14 C15 121.6(5) . .
C13 C14 H14A 119.2 . .
C15 C14 H14A 119.2 . .
C14 C15 C16 118.6(4) . .
C14 C15 H15A 120.7 . .
C16 C15 H15A 120.7 . .
C17 C16 C15 120.3(5) . .
C17 C16 C18 119.2(5) . .
C15 C16 C18 120.4(4) . .
C16 C17 C12 120.6(5) . .
C16 C17 H17A 119.7 . .
C12 C17 H17A 119.7 . .
O8 C18 O7 123.3(5) . .
O8 C18 C16 120.5(5) . .
O7 C18 C16 116.2(4) . .
O6 C19 O5 121.0(5) . .
O6 C19 C13 121.8(4) . .
O5 C19 C13 117.2(4) . .
C21 C20 C22 120.3(5) . .
C21 C20 N6 124.6(5) . .
C22 C20 N6 115.0(4) . .
C20 C21 C23 119.5(5) . .
C20 C21 H21A 120.2 . .
C23 C21 H21A 120.2 . .
C20 C22 C24 119.2(5) . .
C20 C22 H22A 120.4 . .
C24 C22 H22A 120.4 . .
C21 C23 C25 121.4(5) . .
C21 C23 H23A 119.3 . .
C25 C23 H23A 119.3 . .
C25 C24 C22 120.4(5) . .
C25 C24 H24A 119.8 . .
C22 C24 H24A 119.8 . .
C24 C25 C23 119.0(5) . .
C24 C25 C26 120.5(5) . .
C23 C25 C26 120.4(5) . .
O10 C26 O9 124.6(5) . .
O10 C26 C25 118.6(5) . .
O9 C26 C25 116.8(5) . .
C27 N7 C30 112.8(13) . .
C27 N7 C31 125.5(18) . .
C30 N7 C31 114.2(16) . .
N7 C30 C29 104.5(10) . .
N7 C30 H30A 110.9 . .
C29 C30 H30A 110.9 . .
N7 C30 H30B 110.9 . .
C29 C30 H30B 110.9 . .
H30A C30 H30B 108.9 . .
C27 C28 C29 104.8(12) . .
C27 C28 H28A 110.8 . .
C29 C28 H28A 110.8 . .
C27 C28 H28B 110.8 . .
C29 C28 H28B 110.8 . .
H28A C28 H28B 108.9 . .
N7 C27 O12 122.4(14) . .
N7 C27 C28 114.9(14) . .
O12 C27 C28 122.6(11) . .
N7 C31 H31A 109.5 . .
N7 C31 H31D 109.5 . .
H31A C31 H31D 109.5 . .
N7 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
H31D C31 H31B 109.5 . .
C28 C29 C30 102.4(12) . .
C28 C29 H29C 111.3 . .
C30 C29 H29C 111.3 . .
C28 C29 H29A 111.3 . .
C30 C29 H29A 111.3 . .
H29C C29 H29A 109.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O4 1.971(4) 4
Zn1 O10 2.044(4) 2_664
Zn1 O8 2.044(4) 4_565
Zn1 O1 2.046(4) .
Zn1 O11 2.057(5) .
Zn2 O9 1.880(4) 2_664
Zn2 O7 1.924(4) 4_565
Zn2 O5 1.933(4) .
Zn2 O2 1.940(4) .
O1 C5 1.252(7) .
O2 C5 1.267(6) .
O3 C11 1.243(7) .
O4 C11 1.285(6) .
O4 Zn1 1.971(4) 4_455
O5 C19 1.303(6) .
O6 C19 1.236(6) .
O7 C18 1.308(7) .
O7 Zn2 1.924(4) 4_465
O8 C18 1.248(6) .
O8 Zn1 2.044(4) 4_465
O9 C26 1.279(7) .
O9 Zn2 1.880(4) 2_665
O10 C26 1.252(7) .
O10 Zn1 2.044(4) 2_665
N1 C3 1.340(7) .
N1 C2 1.342(6) .
N2 C3 1.333(7) .
N2 C1 1.353(6) .
N3 C1 1.312(7) .
N3 C2 1.348(6) .
N4 C1 1.373(7) .
N4 C12 1.408(6) .
N4 H4A 0.8600 .
N5 C3 1.357(6) .
N5 C4 1.412(7) .
N5 H5A 0.8600 .
N6 C2 1.364(6) .
N6 C20 1.408(6) .
N6 H6A 0.8600 .
C4 C10 1.394(7) .
C4 C6 1.397(8) .
C5 C7 1.493(8) .
C6 C7 1.396(8) .
C6 H6B 0.9300 .
C7 C8 1.370(7) .
C8 C9 1.393(9) .
C8 H8A 0.9300 .
C9 C10 1.386(8) .
C9 H9A 0.9300 .
C10 C11 1.517(8) .
C12 C13 1.403(7) .
C12 C17 1.409(7) .
C13 C14 1.393(7) .
C13 C19 1.489(7) .
C14 C15 1.401(7) .
C14 H14A 0.9300 .
C15 C16 1.413(7) .
C15 H15A 0.9300 .
C16 C17 1.382(7) .
C16 C18 1.473(7) .
C17 H17A 0.9300 .
C20 C21 1.380(7) .
C20 C22 1.395(7) .
C21 C23 1.381(8) .
C21 H21A 0.9300 .
C22 C24 1.408(8) .
C22 H22A 0.9300 .
C23 C25 1.390(8) .
C23 H23A 0.9300 .
C24 C25 1.377(7) .
C24 H24A 0.9300 .
C25 C26 1.485(6) .
O12 C27 1.331(16) .
N7 C27 1.250(16) .
N7 C30 1.389(17) .
N7 C31 1.41(3) .
C30 C29 1.55(2) .
C30 H30A 0.9700 .
C30 H30B 0.9700 .
C28 C27 1.394(18) .
C28 C29 1.495(19) .
C28 H28A 0.9700 .
C28 H28B 0.9700 .
C31 H31A 0.9600 .
C31 H31D 0.9600 .
C31 H31B 0.9600 .
C29 H29C 0.9700 .
C29 H29A 0.9700 .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.016 0.616 0.250 1587 350 ' '
2 0.143 0.566 0.750 1587 349 ' '
