#------------------------------------------------------------------------------
#$Date: 2019-11-07 23:53:26 +0200 (Thu, 07 Nov 2019) $
#$Revision: 224130 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/82/7048273.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_7048273
loop_
_publ_author_name
'Wang, Di'
'Zhang, Di'
'Han, Song-De'
'Pan, Jie'
'Xue, Zhen-Zhen'
'Li, Jin-Hua'
'Wang, Guo-Ming'
_publ_section_title
;
 A pillared-layer strategy to construct water-stable Zn-organic frameworks
 for iodine capture and luminescence sensing of Fe³.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              602
_journal_page_last               608
_journal_paper_doi               10.1039/c8dt04091e
_journal_volume                  48
_journal_year                    2019
_chemical_formula_sum            'C29 H19 N3 O4 Zn'
_chemical_formula_weight         538.86
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2018-11-05 deposited with the CCDC.
2018-11-26 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 103.012(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.2829(15)
_cell_length_b                   10.0000(9)
_cell_length_c                   15.6976(14)
_cell_measurement_reflns_used    1350
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.4520
_cell_measurement_theta_min      2.6760
_cell_volume                     3102.2(5)
_computing_cell_refinement       'CrysAlisPro 1.171.39.16b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.16b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.16b (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku XtaLAB mini'
_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  0.0619
_diffrn_reflns_av_sigmaI/netI    0.0928
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            6173
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         2.66
_exptl_absorpt_coefficient_mu    0.824
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.98470
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            block
_exptl_crystal_density_diffrn    1.154
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       colorless
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_platon_squeeze_details
;
;
_refine_diff_density_max         1.017
_refine_diff_density_min         -0.729
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         2968
_refine_ls_number_restraints     67
_refine_ls_restrained_S_all      1.164
_refine_ls_R_factor_all          0.1110
_refine_ls_R_factor_gt           0.0796
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1269P)²+2.3697P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2197
_refine_ls_wR_factor_ref         0.2395
_reflns_number_gt                2022
_reflns_number_total             2968
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8dt04091e2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7048272--7048273.cif.'
_cod_original_sg_symbol_H-M      C2/m
_cod_database_code               7048273
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'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 0.14079(5) 0.0000 -0.13111(6) 0.0314(4) Uani 1 2 d S
O1 O 0.0645(3) 0.1440(5) -0.1423(3) 0.0586(14) Uani 1 1 d .
O2 O 0.1588(3) 0.2545(7) -0.1302(5) 0.092(2) Uani 1 1 d U
N1 N 0.1488(4) 0.0000 0.0089(5) 0.0350(17) Uani 1 2 d S
N3 N -0.2508(4) 0.5000 -0.1137(5) 0.0371(18) Uani 1 2 d S
C1 C 0.2032(6) 0.0000 0.0701(8) 0.090(5) Uani 1 2 d S
H1A H 0.2447 0.0000 0.0542 0.108 Uiso 1 2 calc SR
C2 C 0.2029(7) 0.0000 0.1580(9) 0.093(4) Uani 1 2 d SU
H2A H 0.2437 0.0000 0.1993 0.112 Uiso 1 2 calc SR
C3 C 0.1442(5) 0.0000 0.1850(6) 0.049(3) Uani 1 2 d S
C4 C 0.0884(5) 0.0000 0.1237(6) 0.053(3) Uani 1 2 d S
H4A H 0.0466 0.0000 0.1387 0.064 Uiso 1 2 calc SR
C5 C 0.0920(5) 0.0000 0.0361(7) 0.068(4) Uani 1 2 d S
H5A H 0.0515 0.0000 -0.0059 0.081 Uiso 1 2 calc SR
C6 C 0.1455(3) 0.0000 0.2816(4) 0.075(4) Uani 1 2 d SG
C7 C 0.1990(3) -0.05274(14) 0.3439(4) 0.090(6) Uani 0.50 1 d PGU
C8 C 0.1946(3) -0.0605(4) 0.4309(4) 0.095(7) Uani 0.50 1 d PGU
C9 C 0.1367(3) -0.0155(9) 0.4555(4) 0.094(7) Uani 0.50 1 d PG
C10 C 0.0833(3) 0.0372(9) 0.3932(4) 0.080(8) Uani 0.50 1 d PG
C11 C 0.0877(3) 0.0449(5) 0.3062(3) 0.088(10) Uani 0.50 1 d PG
C12 C 0.1368(4) 0.0000(13) 0.5479(4) 0.082(4) Uani 1 2 d SG
C16 C 0.1723(6) 0.1104(14) 0.6165(4) 0.110(8) Uani 0.50 1 d PGU
C18 C -0.1476(4) 0.3929(8) -0.1092(5) 0.087(2) Uani 1 1 d GU
H18A H -0.1253 0.3110 -0.1034 0.105 Uiso 1 1 calc R
C19 C -0.1133(4) 0.5000 -0.1171(7) 0.044(2) Uani 1 2 d SU
C17 C -0.2151(4) 0.3947(9) -0.1089(9) 0.094(3) Uani 1 1 d U
H17A H -0.2362 0.3132 -0.1049 0.113 Uiso 1 1 calc R
C20 C -0.0415(4) 0.5000 -0.1225(6) 0.038(2) Uani 1 2 d S
C21 C -0.0069(3) 0.3797(6) -0.1264(5) 0.0402(16) Uani 1 1 d .
H21A H -0.0293 0.2989 -0.1253 0.048 Uiso 1 1 calc R
C22 C 0.0604(3) 0.3797(6) -0.1319(4) 0.0385(15) Uani 1 1 d .
C23 C 0.0938(4) 0.5000 -0.1343(6) 0.040(2) Uani 1 2 d S
H23A H 0.1389 0.5000 -0.1377 0.047 Uiso 1 2 calc SR
C24 C 0.0974(4) 0.2507(9) -0.1357(5) 0.054(2) Uani 1 1 d .
C13 C 0.1004(11) 0.073(2) 0.5864(13) 0.098(7) Uani 0.50 1 d PU
C14 C 0.1033(10) 0.076(2) 0.6714(11) 0.082(6) Uani 0.50 1 d P
C15 C 0.1713(13) 0.102(2) 0.6963(10) 0.087(7) Uani 0.50 1 d P
N2 N 0.1362(4) 0.0000 0.7268(6) 0.051(2) Uani 1 2 d SU
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
O1 Zn1 O1 87.0(3) 6 .
O1 Zn1 N3 136.49(17) 6 3_545
O1 Zn1 N3 136.49(17) . 3_545
O1 Zn1 N1 88.3(2) 6 .
O1 Zn1 N1 88.3(2) . .
N3 Zn1 N1 91.7(3) 3_545 .
O1 Zn1 N2 93.0(2) 6 1_554
O1 Zn1 N2 93.0(2) . 1_554
N3 Zn1 N2 86.4(3) 3_545 1_554
N1 Zn1 N2 178.2(3) . 1_554
O1 Zn1 O2 54.6(2) 6 6
O1 Zn1 O2 141.6(2) . 6
N3 Zn1 O2 81.93(13) 3_545 6
N1 Zn1 O2 90.94(16) . 6
N2 Zn1 O2 88.80(16) 1_554 6
O1 Zn1 O2 141.6(2) 6 .
O1 Zn1 O2 54.6(2) . .
N3 Zn1 O2 81.93(13) 3_545 .
N1 Zn1 O2 90.94(16) . .
N2 Zn1 O2 88.80(16) 1_554 .
O2 Zn1 O2 163.8(2) 6 .
C24 O1 Zn1 102.2(5) . .
C24 O2 Zn1 80.2(5) . .
C1 N1 C5 115.0(9) . .
C1 N1 Zn1 127.7(7) . .
C5 N1 Zn1 117.3(6) . .
C17 N3 C17 111.9(9) 6_565 .
C17 N3 Zn1 124.0(5) 6_565 3_455
C17 N3 Zn1 124.0(5) . 3_455
N1 C1 C2 123.2(11) . .
N1 C1 H1A 118.4 . .
C2 C1 H1A 118.4 . .
C3 C2 C1 121.1(13) . .
C3 C2 H2A 119.5 . .
C1 C2 H2A 119.5 . .
C4 C3 C2 116.5(10) . .
C4 C3 C6 123.6(8) . .
C2 C3 C6 119.9(10) . .
C3 C4 C5 119.8(9) . .
C3 C4 H4A 120.1 . .
C5 C4 H4A 120.1 . .
N1 C5 C4 124.3(10) . .
N1 C5 H5A 117.8 . .
C4 C5 H5A 117.8 . .
C11 C6 C7 104.76(19) 6 .
C11 C6 C11 37.7(4) 6 .
C7 C6 C11 120.0 . .
C11 C6 C7 120.00(11) 6 6
C7 C6 C7 44.59(11) . 6
C11 C6 C7 104.76(5) . 6
C11 C6 C3 117.0(4) 6 .
C7 C6 C3 122.7(4) . .
C11 C6 C3 117.0(4) . .
C7 C6 C3 122.7(5) 6 .
C7 C7 C6 67.7 6 .
C7 C7 C8 93.2 6 .
C6 C7 C8 120.0 . .
C7 C7 C8 50.8(2) 6 6
C6 C7 C8 97.57(13) . 6
C8 C7 C8 42.4(2) . 6
C8 C8 C9 71.1 6 .
C8 C8 C7 86.8 6 .
C9 C8 C7 120.0 . .
C8 C8 C9 60.0(6) 6 6
C9 C8 C9 11.1(6) . 6
C7 C8 C9 116.5(2) . 6
C8 C8 C7 50.79(7) 6 6
C9 C8 C7 101.4 . 6
C7 C8 C7 36.02(7) . 6
C9 C8 C7 93.0(4) 6 6
C9 C9 C10 99.6(8) 6 6
C9 C9 C8 108.9 6 .
C10 C9 C8 110.4(3) 6 .
C9 C9 C10 67.7 6 .
C10 C9 C10 31.8(8) 6 .
C8 C9 C10 120.0 . .
C9 C9 C12 83.9 6 .
C10 C9 C12 125.3 6 .
C8 C9 C12 119.9 . .
C10 C9 C12 119.1 . .
C9 C9 C8 60.0(3) 6 6
C10 C9 C8 116.8(4) 6 6
C8 C9 C8 48.9(3) . 6
C10 C9 C8 98.95(15) . 6
C12 C9 C8 111.84(10) . 6
C10 C10 C9 80.4(7) 6 6
C10 C10 C9 67.7 6 .
C9 C10 C9 12.7(7) 6 .
C10 C10 C11 93.2 6 .
C9 C10 C11 121.3 6 .
C9 C10 C11 120.0 . .
C10 C10 C11 59.4(3) 6 6
C9 C10 C11 110.8(6) 6 6
C9 C10 C11 102.70(17) . 6
C11 C10 C11 33.8(3) . 6
C11 C11 C10 86.8 6 .
C11 C11 C6 71.1 6 .
C10 C11 C6 120.0 . .
C11 C11 C10 59.4(6) 6 6
C10 C11 C10 27.4(6) . 6
C6 C11 C10 106.4(3) . 6
C13 C12 C13 70(2) . 6
C13 C12 C9 122.4(12) . 6
C13 C12 C9 131.1(12) 6 6
C13 C12 C9 131.1(9) . .
C13 C12 C9 122.4(10) 6 .
C9 C12 C9 12.2(7) 6 .
C13 C12 C16 60.6(12) . .
C13 C12 C16 107.3(10) 6 .
C9 C12 C16 119.8(6) 6 .
C9 C12 C16 130.1 . .
C13 C12 C16 107.3(9) . 6
C13 C12 C16 60.6(12) 6 6
C9 C12 C16 130.1(10) 6 6
C9 C12 C16 119.8(5) . 6
C16 C12 C16 87.5(7) . 6
C15 C16 C13 93.7(15) . .
C15 C16 C12 121.1(13) . .
C13 C16 C12 49.2(9) . .
C15 C16 C14 48.3(12) . .
C13 C16 C14 45.6(10) . .
C12 C16 C14 85.0(9) . .
C19 C18 C17 123.2(7) . .
C19 C18 H18A 118.4 . .
C17 C18 H18A 118.4 . .
C18 C19 C18 111.1(10) . 6_565
C18 C19 C20 124.2(5) . .
C18 C19 C20 124.2(5) 6_565 .
N3 C17 C18 124.6(8) . .
N3 C17 H17A 117.7 . .
C18 C17 H17A 117.7 . .
C21 C20 C21 118.3(8) 6_565 .
C21 C20 C19 120.8(4) 6_565 .
C21 C20 C19 120.8(4) . .
C22 C21 C20 120.8(6) . .
C22 C21 H21A 119.6 . .
C20 C21 H21A 119.6 . .
C23 C22 C21 119.7(6) . .
C23 C22 C24 119.6(6) . .
C21 C22 C24 120.7(6) . .
C22 C23 C22 120.6(8) . 6_565
C22 C23 H23A 119.7 . .
C22 C23 H23A 119.7 6_565 .
O2 C24 O1 122.9(7) . .
O2 C24 C22 118.6(8) . .
O1 C24 C22 118.4(6) . .
C12 C13 C14 126.1(16) . .
C12 C13 C13 55.2(12) . 6
C14 C13 C13 91.4(14) . 6
C12 C13 C16 70.2(11) . .
C14 C13 C16 81.6(15) . .
C13 C13 C16 104.6(10) 6 .
N2 C14 C13 126.1(16) . .
N2 C14 C15 64.1(12) . .
C13 C14 C15 96.1(17) . .
N2 C14 C14 51.7(11) . 6
C13 C14 C14 88.6(14) . 6
C15 C14 C14 100.6(13) . 6
N2 C14 C16 95.6(12) . .
C13 C14 C16 52.8(12) . .
C15 C14 C16 43.4(9) . .
C14 C14 C16 100.6(7) 6 .
C16 C15 C14 88.2(16) . .
C16 C15 N2 121.2(18) . .
C14 C15 N2 53.2(12) . .
C14 N2 C14 77(2) . 6
C14 N2 C15 116.7(12) . 6
C14 N2 C15 62.7(13) 6 6
C14 N2 C15 62.7(13) . .
C14 N2 C15 116.7(12) 6 .
C15 N2 C15 94(2) 6 .
C14 N2 Zn1 127.1(9) . 1_556
C14 N2 Zn1 127.1(9) 6 1_556
C15 N2 Zn1 116.1(8) 6 1_556
C15 N2 Zn1 116.1(8) . 1_556
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 2.091(5) 6
Zn1 O1 2.091(5) .
Zn1 N3 2.154(7) 3_545
Zn1 N1 2.166(7) .
Zn1 N2 2.211(8) 1_554
Zn1 O2 2.570(7) 6
Zn1 O2 2.570(7) .
O1 C24 1.250(10) .
O2 C24 1.230(10) .
N1 C1 1.290(13) .
N1 C5 1.316(12) .
N3 C17 1.270(9) 6_565
N3 C17 1.270(9) .
N3 Zn1 2.154(7) 3_455
C1 C2 1.382(17) .
C1 H1A 0.9300 .
C2 C3 1.349(16) .
C2 H2A 0.9300 .
C3 C4 1.310(14) .
C3 C6 1.511(11) .
C4 C5 1.393(13) .
C4 H4A 0.9300 .
C5 H5A 0.9300 .
C6 C11 1.390(3) 6
C6 C7 1.3901 .
C6 C11 1.3899 .
C6 C7 1.3901(11) 6
C7 C7 1.055(3) 6
C7 C8 1.3900 .
C7 C8 1.791(5) 6
C8 C8 1.210(8) 6
C8 C9 1.3900 .
C8 C9 1.519(9) 6
C8 C7 1.7911(18) 6
C9 C9 0.310(17) 6
C9 C10 1.304(3) 6
C9 C10 1.3900 .
C9 C12 1.4587 .
C9 C8 1.519(4) 6
C10 C10 0.744(18) 6
C10 C9 1.304(3) 6
C10 C11 1.3900 .
C10 C11 1.612(5) 6
C11 C11 0.898(10) 6
C11 C10 1.612(9) 6
C12 C13 1.28(2) .
C12 C13 1.28(2) 6
C12 C9 1.4587(19) 6
C12 C16 1.5954 .
C12 C16 1.595(19) 6
C16 C15 1.261(16) .
C16 C13 1.48(3) .
C16 C14 1.83(2) .
C18 C19 1.299(9) .
C18 C17 1.370(11) .
C18 H18A 0.9300 .
C19 C18 1.299(11) 6_565
C19 C20 1.477(12) .
C17 H17A 0.9300 .
C20 C21 1.401(7) 6_565
C20 C21 1.401(7) .
C21 C22 1.387(8) .
C21 H21A 0.9300 .
C22 C23 1.385(7) .
C22 C24 1.500(9) .
C23 C22 1.385(7) 6_565
C23 H23A 0.9300 .
C13 C14 1.32(3) .
C13 C13 1.46(5) 6
C14 N2 1.235(17) .
C14 C15 1.37(3) .
C14 C14 1.53(4) 6
C15 N2 1.386(19) .
N2 C14 1.235(18) 6
N2 C15 1.386(19) 6
N2 Zn1 2.211(8) 1_556
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
1 0.225 -0.103 0.500 1040.7 17.9
