#------------------------------------------------------------------------------
#$Date: 2019-11-07 23:53:26 +0200 (Thu, 07 Nov 2019) $
#$Revision: 224130 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/82/7048272.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_7048272
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            'C23 H15 N3 O4 Zn'
_chemical_formula_weight         462.77
_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                 100.609(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.1904(17)
_cell_length_b                   10.0161(9)
_cell_length_c                   11.4086(10)
_cell_measurement_reflns_used    1729
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.7220
_cell_measurement_theta_min      3.6990
_cell_volume                     2267.7(3)
_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  0.0197
_diffrn_reflns_av_sigmaI/netI    0.0291
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4131
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         2.79
_exptl_absorpt_coefficient_mu    1.115
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89442
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            block
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       colorless
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_platon_squeeze_details
;
;
_refine_diff_density_max         1.609
_refine_diff_density_min         -1.261
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         2172
_refine_ls_number_restraints     85
_refine_ls_restrained_S_all      1.272
_refine_ls_R_factor_all          0.0741
_refine_ls_R_factor_gt           0.0690
_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)+(0.1068P)²+16.0016P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1953
_refine_ls_wR_factor_ref         0.2002
_reflns_number_gt                1962
_reflns_number_total             2172
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8dt04091e2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7048272--7048273.cif.'
_cod_original_sg_symbol_H-M      C2/m
_cod_database_code               7048272
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 0.14164(4) 0.5000 0.32253(7) 0.0268(4) Uani 1 2 d S
O1 O 0.0677(3) 0.3545(5) 0.3114(4) 0.0577(14) Uani 1 1 d .
O2 O 0.1605(3) 0.2435(7) 0.3193(6) 0.0832(19) Uani 1 1 d U
N1 N -0.2506(3) 0.0000 0.3426(6) 0.0312(14) Uani 1 2 d S
N2 N 0.1388(4) 0.5000 0.1297(6) 0.0387(16) Uani 1 2 d SU
C13 C 0.0976(6) 0.4313(15) 0.0535(11) 0.048(3) Uani 0.50 1 d PU
C10 C 0.1827(7) 0.5923(15) -0.0338(12) 0.050(3) Uani 0.50 1 d PU
C12 C 0.0957(7) 0.4320(16) -0.0688(12) 0.051(3) Uani 0.50 1 d P
C2 C -0.1471(4) 0.1078(9) 0.3510(12) 0.093(3) Uani 1 1 d U
H2A H -0.1248 0.1892 0.3638 0.111 Uiso 1 1 calc R
C8 C 0.0995(3) 0.2482(8) 0.3166(5) 0.0490(18) Uani 1 1 d .
C5 C -0.0054(3) 0.1194(5) 0.3291(5) 0.0299(11) Uani 1 1 d .
H5A H -0.0279 0.2000 0.3316 0.036 Uiso 1 1 calc R
C6 C 0.0622(3) 0.1195(6) 0.3219(5) 0.0339(13) Uani 1 1 d .
C7 C 0.0952(4) 0.0000 0.3184(7) 0.038(2) Uani 1 2 d S
H7A H 0.1407 0.0000 0.3137 0.046 Uiso 1 2 calc SR
C3 C -0.1127(4) 0.0000 0.3380(8) 0.0336(17) Uani 1 2 d SU
C11 C 0.1402(5) 0.5000 -0.1138(8) 0.0417(18) Uani 1 2 d SU
C4 C -0.0400(4) 0.0000 0.3326(7) 0.0288(16) Uani 1 2 d S
C9 C 0.1801(7) 0.5859(15) 0.0830(11) 0.050(3) Uani 0.50 1 d PU
C1 C -0.2150(4) 0.1032(9) 0.3463(13) 0.103(3) Uani 1 1 d U
H1A H -0.2372 0.1846 0.3457 0.123 Uiso 1 1 calc R
C14 C 0.1432(4) 0.5000 -0.2426(8) 0.0382(19) Uani 1 2 d S
C15 C 0.2028(5) 0.5000 -0.2822(9) 0.099(6) Uani 1 2 d S
H15A H 0.2433 0.5000 -0.2280 0.119 Uiso 1 2 calc SR
C18 C 0.0864(4) 0.5000 -0.3253(8) 0.052(3) Uani 1 2 d S
H18A H 0.0445 0.5000 -0.3027 0.063 Uiso 1 2 calc SR
C16 C 0.2028(5) 0.5000 -0.4031(9) 0.083(5) Uani 1 2 d S
H16A H 0.2441 0.5000 -0.4281 0.099 Uiso 1 2 calc SR
C17 C 0.0915(4) 0.5000 -0.4444(8) 0.060(3) Uani 1 2 d S
H17A H 0.0518 0.5000 -0.5005 0.072 Uiso 1 2 calc SR
N3 N 0.1486(3) 0.5000 -0.4837(6) 0.0302(14) Uani 1 2 d S
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 89.3(4) . 6_565
O1 Zn1 N1 135.33(18) . 3
O1 Zn1 N1 135.33(18) 6_565 3
O1 Zn1 N3 88.47(18) . 1_556
O1 Zn1 N3 88.47(18) 6_565 1_556
N1 Zn1 N3 91.0(2) 3 1_556
O1 Zn1 N2 93.05(19) . .
O1 Zn1 N2 93.05(19) 6_565 .
N1 Zn1 N2 86.9(3) 3 .
N3 Zn1 N2 177.9(2) 1_556 .
O1 Zn1 O2 143.1(2) . 6_565
O1 Zn1 O2 53.9(2) 6_565 6_565
N1 Zn1 O2 81.53(13) 3 6_565
N3 Zn1 O2 91.84(15) 1_556 6_565
N2 Zn1 O2 87.85(15) . 6_565
O1 Zn1 O2 53.9(2) . .
O1 Zn1 O2 143.1(2) 6_565 .
N1 Zn1 O2 81.53(13) 3 .
N3 Zn1 O2 91.84(15) 1_556 .
N2 Zn1 O2 87.85(15) . .
O2 Zn1 O2 162.7(3) 6_565 .
C8 O1 Zn1 103.9(4) . .
C8 O2 Zn1 79.2(5) . .
C1 N1 C1 110.9(9) . 6
C1 N1 Zn1 124.5(4) . 3_445
C1 N1 Zn1 124.5(4) 6 3_445
C13 N2 C13 64.6(14) . 6_565
C13 N2 C9 115.9(9) . .
C13 N2 C9 76.5(9) 6_565 .
C13 N2 C9 76.5(9) . 6_565
C13 N2 C9 115.9(9) 6_565 6_565
C9 N2 C9 77.7(14) . 6_565
C13 N2 Zn1 124.9(7) . .
C13 N2 Zn1 124.9(7) 6_565 .
C9 N2 Zn1 119.0(6) . .
C9 N2 Zn1 119.0(6) 6_565 .
N2 C13 C13 57.7(7) . 6_565
N2 C13 C12 124.9(11) . .
C13 C13 C12 89.7(9) 6_565 .
N2 C13 C9 54.1(7) . 6_565
C13 C13 C9 96.0(8) 6_565 6_565
C12 C13 C9 92.7(10) . 6_565
C9 C10 C11 117.6(12) . .
C9 C10 C12 89.9(11) . 6_565
C11 C10 C12 47.0(7) . 6_565
C9 C10 C10 87.3(9) . 6_565
C11 C10 C10 50.7(6) . 6_565
C12 C10 C10 82.0(7) 6_565 6_565
C11 C12 C12 58.5(7) . 6_565
C11 C12 C13 120.2(12) . .
C12 C12 C13 90.3(9) 6_565 .
C11 C12 C10 55.0(8) . 6_565
C12 C12 C10 98.0(7) 6_565 6_565
C13 C12 C10 85.9(10) . 6_565
C3 C2 C1 121.3(8) . .
C3 C2 H2A 119.4 . .
C1 C2 H2A 119.4 . .
O2 C8 O1 122.8(7) . .
O2 C8 C6 118.3(7) . .
O1 C8 C6 118.8(6) . .
C6 C5 C4 120.7(5) . .
C6 C5 H5A 119.7 . .
C4 C5 H5A 119.7 . .
C7 C6 C5 119.4(5) . .
C7 C6 C8 119.9(5) . .
C5 C6 C8 120.8(6) . .
C6 C7 C6 121.1(7) 6 .
C6 C7 H7A 119.4 6 .
C6 C7 H7A 119.4 . .
C2 C3 C2 111.4(9) 6 .
C2 C3 C4 123.8(5) 6 .
C2 C3 C4 123.8(5) . .
C12 C11 C12 62.9(15) . 6_565
C12 C11 C10 116.9(10) . .
C12 C11 C10 78.0(9) 6_565 .
C12 C11 C10 78.0(9) . 6_565
C12 C11 C10 116.9(10) 6_565 6_565
C10 C11 C10 78.5(13) . 6_565
C12 C11 C14 123.1(9) . .
C12 C11 C14 123.1(9) 6_565 .
C10 C11 C14 119.5(8) . .
C10 C11 C14 119.5(8) 6_565 .
C5 C4 C5 118.8(7) . 6
C5 C4 C3 120.6(3) . .
C5 C4 C3 120.6(3) 6 .
C10 C9 N2 123.5(12) . .
C10 C9 C13 91.4(10) . 6_565
N2 C9 C13 49.4(7) . 6_565
C10 C9 C9 92.7(9) . 6_565
N2 C9 C9 51.1(7) . 6_565
C13 C9 C9 84.0(8) 6_565 6_565
N1 C1 C2 126.5(8) . .
N1 C1 H1A 116.8 . .
C2 C1 H1A 116.8 . .
C18 C14 C15 117.3(9) . .
C18 C14 C11 120.7(8) . .
C15 C14 C11 122.0(9) . .
C14 C15 C16 119.6(9) . .
C14 C15 H15A 120.2 . .
C16 C15 H15A 120.2 . .
C14 C18 C17 118.9(8) . .
C14 C18 H18A 120.6 . .
C17 C18 H18A 120.6 . .
N3 C16 C15 123.7(9) . .
N3 C16 H16A 118.1 . .
C15 C16 H16A 118.1 . .
N3 C17 C18 124.5(8) . .
N3 C17 H17A 117.8 . .
C18 C17 H17A 117.8 . .
C16 N3 C17 116.0(8) . .
C16 N3 Zn1 127.3(6) . 1_554
C17 N3 Zn1 116.7(5) . 1_554
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 2.073(5) .
Zn1 O1 2.073(5) 6_565
Zn1 N1 2.146(6) 3
Zn1 N3 2.189(6) 1_556
Zn1 N2 2.190(7) .
Zn1 O2 2.598(8) 6_565
Zn1 O2 2.598(8) .
O1 C8 1.238(9) .
O2 C8 1.229(9) .
N1 C1 1.254(10) .
N1 C1 1.254(10) 6
N1 Zn1 2.146(6) 3_445
N2 C13 1.287(14) .
N2 C13 1.287(14) 6_565
N2 C9 1.372(14) .
N2 C9 1.372(14) 6_565
C13 C13 1.38(3) 6_565
C13 C12 1.388(19) .
C13 C9 1.647(18) 6_565
C10 C9 1.345(19) .
C10 C11 1.461(15) .
C10 C12 1.745(19) 6_565
C10 C10 1.85(3) 6_565
C12 C11 1.305(15) .
C12 C12 1.36(3) 6_565
C12 C10 1.745(19) 6_565
C2 C3 1.307(10) .
C2 C1 1.362(12) .
C2 H2A 0.9300 .
C8 C6 1.500(8) .
C5 C6 1.382(8) .
C5 C4 1.389(6) .
C5 H5A 0.9300 .
C6 C7 1.374(7) .
C7 C6 1.374(7) 6
C7 H7A 0.9300 .
C3 C2 1.307(10) 6
C3 C4 1.480(10) .
C11 C12 1.305(15) 6_565
C11 C10 1.461(15) 6_565
C11 C14 1.482(13) .
C4 C5 1.389(6) 6
C9 C13 1.647(18) 6_565
C9 C9 1.72(3) 6_565
C1 H1A 0.9300 .
C14 C18 1.344(12) .
C14 C15 1.361(13) .
C15 C16 1.380(14) .
C15 H15A 0.9300 .
C18 C17 1.381(13) .
C18 H18A 0.9300 .
C16 N3 1.294(11) .
C16 H16A 0.9300 .
C17 N3 1.311(11) .
C17 H17A 0.9300 .
N3 Zn1 2.189(6) 1_554
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 0.000 0.000 0.000 188.5 32.0
2 0.500 0.500 0.000 188.5 32.0
