#------------------------------------------------------------------------------
#$Date: 2019-10-16 04:14:23 +0300 (Wed, 16 Oct 2019) $
#$Revision: 219377 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/13/7701375.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_7701375
loop_
_publ_author_name
'Wang, Xiaoqing'
'Feng, Dou-Dou'
'Tang, Jing'
'Zhao, Yu-Di'
'Li, Jun'
'Yang, Jie'
'Kim, Chan Kyung'
'Su, Feng'
_publ_section_title
;
 A Water-Stable Zinc(II)-Organic Framework as a Multiresponsive
 Luminescent Sensor for Toxic Heavy Metal Cations, Oxyanions and
 Organochlorine Pesticides in Aqueous Solution
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/C9DT03195B
_journal_year                    2019
_chemical_formula_moiety         'C35 H20 N2 O11 Zn3, H2 O'
_chemical_formula_sum            'C35 H22 N2 O12 Zn3'
_chemical_formula_weight         858.65
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2019-07-17
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-07-18 deposited with the CCDC.    2019-10-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 127.401(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   29.021(3)
_cell_length_b                   15.1844(15)
_cell_length_c                   21.2695(18)
_cell_measurement_reflns_used    4352
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.280
_cell_measurement_theta_min      2.308
_cell_volume                     7445.8(13)
_computing_cell_refinement       'SAINT v6.02A (Bruker, 2001)'
_computing_data_reduction        'SAINT v6.02A (Bruker, 2001)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      298.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1646
_diffrn_reflns_av_unetI/netI     0.2450
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            17883
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.020
_diffrn_reflns_theta_max         25.020
_diffrn_reflns_theta_min         2.308
_exptl_absorpt_coefficient_mu    1.980
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_description       block
_exptl_crystal_F_000             3456
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.578
_refine_diff_density_min         -0.512
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.780
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     473
_refine_ls_number_reflns         6569
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.780
_refine_ls_R_factor_all          0.1635
_refine_ls_R_factor_gt           0.0659
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0438P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1248
_refine_ls_wR_factor_ref         0.1489
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2581
_reflns_number_total             6569
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt03195b2.cif
_cod_data_source_block           190619a_sq
_cod_original_cell_volume        7445.9(12)
_cod_database_code               7701375
_shelx_shelxl_version_number     2016/6
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H,H) groups
2.a Riding coordinates:
 O12(H12A,H12B)
2.b Aromatic/amide H refined with riding coordinates:
 C18(H18), C11(H11A), C9(H9), C7(H7), C13(H13), C3(H3), C30(H30), C6(H6),
 C16(H16), C19(H19), C32(H32), C34(H34), C25(H25), C33(H33), C28(H28), C27(H27),
  C35(H35), C24(H24), C29(H29)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
C17 C 0.2727(3) -0.0243(6) 0.4094(5) 0.030(2) Uani 1 1 d .
C18 C 0.2737(4) 0.0430(6) 0.4547(6) 0.042(3) Uani 1 1 d .
H18 H 0.262976 0.031434 0.487129 0.050 Uiso 1 1 calc R
C20 C 0.3059(4) 0.1485(6) 0.4026(6) 0.038(2) Uani 1 1 d .
C15 C 0.3020(4) 0.0815(6) 0.3550(6) 0.035(2) Uani 1 1 d .
O2 O 0.1092(2) 0.2370(4) -0.1197(4) 0.054(2) Uani 1 1 d .
Zn1 Zn 0.21903(4) 0.18231(7) 0.12390(7) 0.0370(3) Uani 1 1 d .
Zn2 Zn 0.32739(4) 0.06133(7) 0.18241(7) 0.0378(3) Uani 1 1 d .
Zn3 Zn 0.32319(4) 0.26550(7) 0.11863(7) 0.0376(3) Uani 1 1 d .
O7 O 0.2727(2) 0.3685(4) 0.0621(3) 0.0398(16) Uani 1 1 d .
O11 O 0.2812(3) 0.1565(4) 0.1028(4) 0.0320(16) Uani 1 1 d .
O1 O 0.1602(3) 0.1828(4) -0.0002(4) 0.0526(19) Uani 1 1 d .
O4 O 0.2813(3) 0.1660(4) 0.2442(4) 0.0465(18) Uani 1 1 d .
O10 O 0.1951(2) 0.0514(4) 0.1210(4) 0.0435(17) Uani 1 1 d .
C10 C -0.1733(3) 0.2615(6) -0.0979(5) 0.029(2) Uani 1 1 d .
O8 O 0.2340(2) 0.3238(4) 0.1215(4) 0.0447(17) Uani 1 1 d .
O9 O 0.2590(3) -0.0304(4) 0.1182(4) 0.0488(19) Uani 1 1 d .
C11 C -0.1999(4) 0.1856(5) -0.1015(5) 0.036(2) Uani 1 1 d .
H11A H -0.232170 0.188800 -0.102019 0.043 Uiso 1 1 calc R
C5 C -0.0483(4) 0.1729(6) -0.0921(6) 0.034(2) Uani 1 1 d .
N2 N 0.1573(3) 0.2275(5) 0.1378(5) 0.043(2) Uani 1 1 d .
O3 O 0.3332(3) 0.0395(4) 0.2783(4) 0.0445(17) Uani 1 1 d .
C9 C -0.1219(4) 0.2544(6) -0.0930(5) 0.034(2) Uani 1 1 d .
H9 H -0.102181 0.305285 -0.088101 0.041 Uiso 1 1 calc R
N1 N 0.3807(3) -0.0014(5) 0.1653(5) 0.039(2) Uani 1 1 d .
C22 C 0.2453(4) 0.3824(7) 0.0909(5) 0.035(2) Uani 1 1 d .
C8 C -0.1013(4) 0.1744(5) -0.0954(5) 0.029(2) Uani 1 1 d .
C7 C 0.0533(4) 0.1330(5) -0.0240(5) 0.034(2) Uani 1 1 d .
H7 H 0.085086 0.099163 0.014173 0.041 Uiso 1 1 calc R
O5 O 0.4023(2) 0.1586(4) 0.2641(4) 0.0427(17) Uani 1 1 d .
C13 C -0.1299(3) 0.0988(6) -0.1014(5) 0.033(2) Uani 1 1 d .
H13 H -0.116284 0.044268 -0.103427 0.040 Uiso 1 1 calc R
C3 C 0.0069(4) 0.2327(6) -0.1343(5) 0.034(2) Uani 1 1 d .
H3 H 0.008249 0.267904 -0.168922 0.041 Uiso 1 1 calc R
C14 C 0.3061(4) 0.0991(7) 0.2879(6) 0.040(3) Uani 1 1 d .
C23 C 0.2131(4) -0.0214(6) 0.1138(6) 0.039(2) Uani 1 1 d .
O6 O 0.3654(3) 0.2947(4) 0.2318(4) 0.0485(18) Uani 1 1 d .
C2 C 0.0577(4) 0.1889(6) -0.0726(5) 0.035(2) Uani 1 1 d .
C4 C -0.0453(3) 0.2246(5) -0.1448(5) 0.029(2) Uani 1 1 d .
C1 C 0.1128(4) 0.2030(6) -0.0634(7) 0.035(2) Uani 1 1 d .
C30 C 0.0188(4) 0.3069(8) 0.1458(7) 0.071(4) Uani 1 1 d .
H30 H 0.005844 0.266776 0.165034 0.086 Uiso 1 1 calc R
C6 C 0.0023(4) 0.1273(6) -0.0318(6) 0.038(2) Uani 1 1 d .
H6 H 0.001379 0.092609 0.003498 0.045 Uiso 1 1 calc R
C16 C 0.2874(4) -0.0034(6) 0.3604(5) 0.039(2) Uani 1 1 d .
H16 H 0.287384 -0.047641 0.330223 0.047 Uiso 1 1 calc R
C12 C -0.1801(4) 0.1036(6) -0.1044(5) 0.036(2) Uani 1 1 d .
C19 C 0.2906(4) 0.1275(6) 0.4515(5) 0.041(2) Uani 1 1 d .
H19 H 0.291827 0.171257 0.483028 0.049 Uiso 1 1 calc R
C32 C 0.0998(5) 0.2058(8) 0.1841(7) 0.072(4) Uani 1 1 d .
H32 H 0.092294 0.171587 0.213181 0.086 Uiso 1 1 calc R
C26 C 0.4529(4) -0.0791(8) 0.1350(7) 0.060(3) Uani 1 1 d .
C34 C 0.1238(4) 0.2967(7) 0.0960(7) 0.056(3) Uani 1 1 d .
H34 H 0.131229 0.327930 0.065398 0.067 Uiso 1 1 calc R
C25 C 0.4447(5) 0.0077(8) 0.1299(8) 0.084(4) Uani 1 1 d .
H25 H 0.463730 0.043507 0.116796 0.100 Uiso 1 1 calc R
C33 C 0.1457(4) 0.1868(7) 0.1816(6) 0.064(3) Uani 1 1 d .
H33 H 0.170342 0.141196 0.213786 0.077 Uiso 1 1 calc R
C21 C 0.4028(4) 0.2381(7) 0.2784(6) 0.038(2) Uani 1 1 d .
C28 C 0.3870(4) -0.0899(7) 0.1685(6) 0.052(3) Uani 1 1 d .
H28 H 0.366658 -0.124252 0.180374 0.063 Uiso 1 1 calc R
C31 C 0.0661(4) 0.2779(8) 0.1413(7) 0.060(3) Uani 1 1 d .
C27 C 0.4227(4) -0.1310(7) 0.1549(6) 0.062(3) Uani 1 1 d .
H27 H 0.426875 -0.191911 0.158639 0.074 Uiso 1 1 calc R
C35 C 0.0777(4) 0.3241(7) 0.0968(7) 0.063(3) Uani 1 1 d .
H35 H 0.055456 0.372873 0.067582 0.075 Uiso 1 1 calc R
C24 C 0.4082(4) 0.0454(7) 0.1437(7) 0.068(4) Uani 1 1 d .
H24 H 0.402461 0.105953 0.137766 0.081 Uiso 1 1 calc R
C29 C -0.0048(5) 0.3819(8) 0.1254(8) 0.085(4) Uani 1 1 d .
H29 H 0.005927 0.417922 0.100852 0.102 Uiso 1 1 calc R
H11 H 0.264(3) 0.147(4) 0.054(4) 0.00(2) Uiso 1 1 d .
O12 O 0.0404(5) 0.5572(8) 0.0831(8) 0.211(6) Uani 1 1 d .
H12A H 0.074371 0.536156 0.107054 0.253 Uiso 1 1 d R
H12B H 0.041331 0.593536 0.114214 0.253 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
C18 C17 C22 123.7(8) . 4_545
C16 C17 C18 117.9(8) . .
C16 C17 C22 118.4(8) . 4_545
C19 C18 C17 120.2(9) . .
C15 C20 C10 121.1(8) . 8_556
C19 C20 C15 117.0(8) . .
C19 C20 C10 121.9(8) . 8_556
C20 C15 C14 122.3(8) . .
C16 C15 C20 120.9(9) . .
C16 C15 C14 116.3(8) . .
C1 O2 Zn3 118.9(6) . 7
O11 Zn1 O8 88.2(2) . .
O1 Zn1 O11 83.2(2) . .
O1 Zn1 O8 89.3(3) . .
O4 Zn1 O11 91.3(2) . .
O4 Zn1 O1 172.1(3) . .
O4 Zn1 O10 87.0(2) . .
O4 Zn1 O8 96.3(2) . .
O4 Zn1 N2 92.5(3) . .
O10 Zn1 O11 97.3(2) . .
O10 Zn1 O1 87.9(3) . .
O10 Zn1 O8 173.5(2) . .
O10 Zn1 N2 91.1(3) . .
N2 Zn1 O11 171.0(3) . .
N2 Zn1 O1 93.7(3) . .
N2 Zn1 O8 83.2(3) . .
O11 Zn2 O9 92.6(3) . .
O11 Zn2 N1 112.3(3) . .
O11 Zn2 O5 90.9(2) . .
O9 Zn2 O5 173.8(2) . .
O3 Zn2 O11 126.1(2) . .
O3 Zn2 O9 90.8(2) . .
O3 Zn2 N1 120.8(3) . .
O3 Zn2 O5 83.1(2) . .
N1 Zn2 O9 95.4(3) . .
N1 Zn2 O5 87.9(3) . .
O2 Zn3 O7 113.1(3) 7 .
O2 Zn3 O11 120.2(3) 7 .
O2 Zn3 O6 96.6(3) 7 .
O7 Zn3 O6 104.2(2) . .
O11 Zn3 O7 114.2(2) . .
O11 Zn3 O6 105.0(3) . .
C22 O7 Zn3 106.6(5) . .
Zn2 O11 Zn1 99.9(3) . .
Zn3 O11 Zn1 109.0(3) . .
Zn3 O11 Zn2 116.0(3) . .
C1 O1 Zn1 151.7(6) . .
C14 O4 Zn1 133.3(6) . .
C23 O10 Zn1 132.5(5) . .
C11 C10 C20 123.6(7) . 8_455
C11 C10 C9 118.0(8) . .
C9 C10 C20 118.4(7) . 8_455
C22 O8 Zn1 145.3(6) . .
C23 O9 Zn2 120.3(6) . .
C10 C11 C12 121.5(8) . .
C4 C5 C8 120.8(8) . .
C6 C5 C8 121.4(8) . .
C6 C5 C4 117.5(7) . .
C34 N2 Zn1 120.1(7) . .
C33 N2 Zn1 123.5(7) . .
C33 N2 C34 116.2(8) . .
C14 O3 Zn2 111.6(6) . .
C8 C9 C10 121.6(8) . .
C28 N1 Zn2 123.5(6) . .
C24 N1 Zn2 119.3(7) . .
C24 N1 C28 117.0(8) . .
O7 C22 C17 117.7(8) . 4
O8 C22 C17 118.1(8) . 4
O8 C22 O7 124.1(9) . .
C9 C8 C5 118.2(7) . .
C9 C8 C13 119.3(8) . .
C13 C8 C5 122.5(8) . .
C6 C7 C2 121.2(8) . .
C21 O5 Zn2 132.1(6) . .
C8 C13 C12 120.4(8) . .
C4 C3 C2 121.8(8) . .
O4 C14 C15 119.6(8) . .
O4 C14 O3 125.1(9) . .
O3 C14 C15 115.2(9) . .
O10 C23 O9 124.5(8) . .
O10 C23 C12 117.4(8) . 5
O9 C23 C12 117.9(8) . 5
C21 O6 Zn3 114.0(6) . .
C7 C2 C3 117.3(8) . .
C7 C2 C1 123.9(8) . .
C3 C2 C1 118.8(8) . .
C5 C4 C21 124.4(7) . 8_455
C3 C4 C5 120.4(8) . .
C3 C4 C21 114.5(8) . 8_455
O2 C1 C2 118.1(9) . .
O1 C1 O2 122.1(8) . .
O1 C1 C2 119.7(9) . .
C29 C30 C31 124.7(11) . .
C7 C6 C5 121.5(8) . .
C17 C16 C15 121.9(9) . .
C11 C12 C13 119.1(8) . .
C11 C12 C23 120.0(8) . 5
C13 C12 C23 120.9(8) . 5
C18 C19 C20 122.1(9) . .
C31 C32 C33 116.9(11) . .
C25 C26 C27 117.5(9) . .
C25 C26 C29 120.3(10) . 3_545
C27 C26 C29 122.1(10) . 3_545
N2 C34 C35 122.3(10) . .
C26 C25 C24 120.8(10) . .
N2 C33 C32 126.0(10) . .
O5 C21 O6 126.3(9) . .
O5 C21 C4 119.1(9) . 8_556
O6 C21 C4 114.4(9) . 8_556
N1 C28 C27 122.2(9) . .
C32 C31 C30 120.1(11) . .
C35 C31 C30 120.7(10) . .
C35 C31 C32 119.1(9) . .
C28 C27 C26 119.2(10) . .
C31 C35 C34 119.3(10) . .
N1 C24 C25 123.1(10) . .
C30 C29 C26 129.2(12) . 3_455
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C17 C18 1.392(11) .
C17 C22 1.508(12) 4_545
C17 C16 1.380(11) .
C18 C19 1.389(11) .
C20 C15 1.392(11) .
C20 C10 1.497(11) 8_556
C20 C19 1.392(11) .
C15 C14 1.526(12) .
C15 C16 1.384(11) .
O2 Zn3 1.949(6) 7
O2 C1 1.248(10) .
Zn1 O11 2.143(6) .
Zn1 O1 2.100(7) .
Zn1 O4 2.064(6) .
Zn1 O10 2.095(6) .
Zn1 O8 2.198(6) .
Zn1 N2 2.100(7) .
Zn2 O11 1.999(6) .
Zn2 O9 2.110(6) .
Zn2 O3 1.970(6) .
Zn2 N1 2.029(7) .
Zn2 O5 2.310(6) .
Zn3 O7 1.975(6) .
Zn3 O11 1.959(6) .
Zn3 O6 1.977(7) .
O7 C22 1.283(9) .
O1 C1 1.243(10) .
O4 C14 1.266(10) .
O10 C23 1.271(9) .
C10 C11 1.365(10) .
C10 C9 1.433(10) .
O8 C22 1.257(9) .
O9 C23 1.284(9) .
C11 C12 1.388(11) .
C5 C8 1.497(10) .
C5 C4 1.414(11) .
C5 C6 1.412(11) .
N2 C34 1.337(11) .
N2 C33 1.323(11) .
O3 C14 1.293(10) .
C9 C8 1.368(10) .
N1 C28 1.352(11) .
N1 C24 1.340(10) .
C8 C13 1.377(11) .
C7 C2 1.402(11) .
C7 C6 1.389(10) .
O5 C21 1.243(10) .
C13 C12 1.420(10) .
C3 C2 1.410(11) .
C3 C4 1.395(10) .
C23 C12 1.511(11) 5
O6 C21 1.261(10) .
C2 C1 1.504(11) .
C4 C21 1.507(12) 8_455
C30 C31 1.500(12) .
C30 C29 1.262(14) .
C32 C33 1.394(12) .
C32 C31 1.378(13) .
C26 C25 1.332(13) .
C26 C27 1.420(13) .
C26 C29 1.486(12) 3_545
C34 C35 1.411(12) .
C25 C24 1.383(12) .
C28 C27 1.383(12) .
C31 C35 1.375(13) .
