#------------------------------------------------------------------------------
#$Date: 2019-11-23 12:37:48 +0200 (Sat, 23 Nov 2019) $
#$Revision: 233308 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/57/7235769.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_7235769
loop_
_publ_author_name
'Zheng, Xiaofang'
'Zhou, Li'
'Huang, Yumei'
'Wang, Chenggang'
'Duan, Jingui'
'Wen, Lili'
'Tian, Zhengfang'
'Li, Dongfeng'
_publ_section_title
;
 A series of metal--organic frameworks based on 5-(4-pyridyl)-isophthalic
 acid: selective sorption and fluorescence sensing
;
_journal_issue                   31
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              12413
_journal_paper_doi               10.1039/C4TA01900H
_journal_volume                  2
_journal_year                    2014
_chemical_formula_sum            'C22 H14 N3 O5 Zn'
_chemical_formula_weight         465.73
_space_group_IT_number           84
_space_group_name_Hall           '-P 4c'
_space_group_name_H-M_alt        'P 42/m'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'P 42/m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.9438(5)
_cell_length_b                   14.9438(5)
_cell_length_c                   10.1290(7)
_cell_measurement_temperature    273(2)
_cell_volume                     2261.98(19)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0275
_diffrn_reflns_av_sigmaI/netI    0.0182
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            16047
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.36
_exptl_absorpt_coefficient_mu    1.122
_exptl_absorpt_correction_T_max  0.864
_exptl_absorpt_correction_T_min  0.828
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             948
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.997
_refine_diff_density_min         -0.851
_refine_diff_density_rms         0.209
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.216
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     187
_refine_ls_number_reflns         2122
_refine_ls_number_restraints     146
_refine_ls_restrained_S_all      1.288
_refine_ls_R_factor_all          0.0719
_refine_ls_R_factor_gt           0.0607
_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)+(0.1206P)²+5.6043P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2101
_refine_ls_wR_factor_ref         0.2228
_reflns_number_gt                1864
_reflns_number_total             2122
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ta01900h2.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Tetragonal' was changed to
'tetragonal' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/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      P42/m
_cod_database_code               7235769
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z+1/2'
'y, -x, z+1/2'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z-1/2'
'-y, x, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Zn1 Zn 0.56338(5) 0.15412(5) 1.0000 0.0313(4) Uani 1 2 d S .
C1 C 0.3712(5) 0.1246(6) 1.0000 0.051(2) Uani 1 2 d SD .
H1 H 0.3820 0.0633 1.0000 0.061 Uiso 1 2 calc SR .
C2 C 0.3030(8) 0.2508(8) 1.0000 0.143(7) Uani 1 2 d SDU .
H2 H 0.2589 0.2948 1.0000 0.172 Uiso 1 2 calc SR .
C3 C 0.3909(7) 0.2642(7) 1.0000 0.137(7) Uani 1 2 d SDU .
H3 H 0.4189 0.3198 1.0000 0.164 Uiso 1 2 calc SR .
C4 C 0.2065(7) 0.1151(8) 1.0000 0.109(3) Uani 1 2 d SDU .
C5 C 0.2030(9) 0.0241(10) 1.0000 0.128(4) Uani 1 2 d SDU .
H5 H 0.2557 -0.0091 1.0000 0.153 Uiso 1 2 calc SR .
C6 C 0.1232(9) -0.0178(11) 1.0000 0.134(4) Uani 1 2 d SDU .
H6 H 0.1235 -0.0800 1.0000 0.160 Uiso 1 2 calc SR .
C7 C 0.0422(8) 0.0239(9) 1.0000 0.125(4) Uani 1 2 d SDU .
C8 C 0.0486(9) 0.1148(10) 1.0000 0.128(4) Uani 1 2 d SDU .
H8 H -0.0041 0.1479 1.0000 0.153 Uiso 1 2 calc SR .
C9 C 0.1270(8) 0.1597(9) 1.0000 0.121(4) Uani 1 2 d SDU .
H9 H 0.1267 0.2219 1.0000 0.146 Uiso 1 2 calc SR .
C10 C 0.5967(3) 0.0644(3) 0.6187(5) 0.0336(11) Uani 1 1 d U .
C11 C 0.5770(3) 0.1119(4) 0.7462(5) 0.0384(12) Uani 1 1 d U .
C12 C 0.6487(5) -0.0656(5) 0.5000 0.0357(17) Uani 1 2 d SU .
C13 C 0.6310(3) -0.0215(4) 0.6184(5) 0.0364(11) Uani 1 1 d U .
H13 H 0.6423 -0.0502 0.6982 0.044 Uiso 1 1 calc R .
C14 C 0.5791(5) 0.1076(5) 0.5000 0.0331(15) Uani 1 2 d SU .
H14 H 0.5555 0.1652 0.5000 0.040 Uiso 1 2 calc SR .
C15 C 0.8429(5) 0.3141(5) 1.0000 0.0417(17) Uani 1 2 d SU .
C16 C 0.8186(9) 0.2533(9) 0.8977(14) 0.057(2) Uani 0.50 1 d PU 1
H16 H 0.8590 0.2381 0.8317 0.068 Uiso 0.50 1 calc PR 1
C17 C 0.7338(9) 0.2176(10) 0.8993(14) 0.060(3) Uani 0.50 1 d PU 1
H17 H 0.7164 0.1796 0.8313 0.072 Uiso 0.50 1 calc PR 1
C18 C 0.6948(8) 0.2938(9) 0.9156(13) 0.050(2) Uani 0.50 1 d PU 2
H18 H 0.6525 0.3106 0.8531 0.060 Uiso 0.50 1 d PR 2
C19 C 0.7799(8) 0.3341(8) 0.9098(12) 0.047(2) Uani 0.50 1 d PU 2
H19 H 0.7927 0.3749 0.8430 0.057 Uiso 0.50 1 calc PR 2
N1 N 0.6730(4) 0.2368(5) 1.0000 0.0450(16) Uani 1 2 d S .
N2 N 0.4331(4) 0.1845(4) 1.0000 0.0425(16) Uani 1 2 d SD .
N3 N 0.2895(5) 0.1611(5) 1.0000 0.078(3) Uani 1 2 d SD .
O1 O 0.5928(3) 0.0699(3) 0.8525(4) 0.0424(9) Uani 1 1 d . .
O2 O 0.5475(3) 0.1896(3) 0.7437(5) 0.0634(13) Uani 1 1 d . .
O3 O 0.5132(14) 0.3662(12) 0.645(3) 0.190(12) Uani 0.50 1 d P .
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
N2 Zn1 O1 110.90(16) . .
N2 Zn1 O1 110.90(16) . 6_557
O1 Zn1 O1 96.5(2) . 6_557
N2 Zn1 N1 129.9(3) . .
O1 Zn1 N1 101.71(18) . .
O1 Zn1 N1 101.71(18) 6_557 .
N2 C1 N3 111.9(7) . .
N2 C1 H1 124.1 . .
N3 C1 H1 124.1 . .
C3 C2 N3 107.2(9) . .
C3 C2 H2 126.4 . .
N3 C2 H2 126.4 . .
C2 C3 N2 109.2(9) . .
C2 C3 H3 125.4 . .
N2 C3 H3 125.4 . .
C5 C4 C9 117.1(11) . .
C5 C4 N3 121.2(10) . .
C9 C4 N3 121.7(11) . .
C6 C5 C4 119.9(13) . .
C6 C5 H5 120.1 . .
C4 C5 H5 120.1 . .
C5 C6 C7 125.1(15) . .
C5 C6 H6 117.5 . .
C7 C6 H6 117.5 . .
C8 C7 C6 113.2(13) . .
C8 C7 C7 123.6(15) . 5_557
C6 C7 C7 123.2(17) . 5_557
C9 C8 C7 123.8(13) . .
C9 C8 H8 118.1 . .
C7 C8 H8 118.1 . .
C8 C9 C4 120.9(13) . .
C8 C9 H9 119.5 . .
C4 C9 H9 119.5 . .
C13 C10 C14 120.0(5) . .
C13 C10 C11 120.8(4) . .
C14 C10 C11 119.2(5) . .
O2 C11 O1 123.1(5) . .
O2 C11 C10 119.5(5) . .
O1 C11 C10 117.4(4) . .
C13 C12 C13 118.7(6) . 6_556
C13 C12 C15 120.7(3) . 3_644
C13 C12 C15 120.7(3) 6_556 3_644
C10 C13 C12 120.8(5) . .
C10 C13 H13 119.6 . .
C12 C13 H13 119.6 . .
C10 C14 C10 119.8(7) 6_556 .
C10 C14 H14 120.1 6_556 .
C10 C14 H14 120.1 . .
C19 C15 C19 85.6(12) . 6_557
C19 C15 C16 58.0(8) . .
C19 C15 C16 117.2(9) 6_557 .
C19 C15 C16 117.2(9) . 6_557
C19 C15 C16 58.0(8) 6_557 6_557
C16 C15 C16 93.2(12) . 6_557
C19 C15 C12 124.3(6) . 7_667
C19 C15 C12 124.3(6) 6_557 7_667
C16 C15 C12 118.4(7) . 7_667
C16 C15 C12 118.4(7) 6_557 7_667
C17 C16 C15 118.3(11) . .
C17 C16 H16 120.9 . .
C15 C16 H16 120.9 . .
C16 C17 N1 122.0(12) . .
C16 C17 C17 90.7(8) . 6_557
N1 C17 C17 43.1(7) . 6_557
C16 C17 H17 119.0 . .
N1 C17 H17 119.0 . .
C17 C17 H17 137.8 6_557 .
N1 C18 C19 123.8(11) . .
N1 C18 C18 46.9(6) . 6_557
C19 C18 C18 92.4(7) . 6_557
N1 C18 H18 118.1 . .
C19 C18 H18 118.1 . .
C18 C18 H18 133.0 6_557 .
C15 C19 C18 120.5(10) . .
C15 C19 C19 47.2(6) . 6_557
C18 C19 C19 87.6(7) . 6_557
C15 C19 H19 119.7 . .
C18 C19 H19 119.7 . .
C19 C19 H19 136.7 6_557 .
C18 N1 C18 86.2(12) 6_557 .
C18 N1 C17 58.0(9) 6_557 6_557
C18 N1 C17 118.0(9) . 6_557
C18 N1 C17 118.0(9) 6_557 .
C18 N1 C17 58.0(9) . .
C17 N1 C17 93.9(13) 6_557 .
C18 N1 Zn1 128.3(6) 6_557 .
C18 N1 Zn1 128.3(6) . .
C17 N1 Zn1 113.4(6) 6_557 .
C17 N1 Zn1 113.4(6) . .
C1 N2 C3 106.2(7) . .
C1 N2 Zn1 122.8(5) . .
C3 N2 Zn1 131.0(6) . .
C1 N3 C2 105.5(8) . .
C1 N3 C4 126.9(8) . .
C2 N3 C4 127.6(9) . .
C11 O1 Zn1 106.3(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N2 1.999(6) .
Zn1 O1 2.003(4) .
Zn1 O1 2.003(4) 6_557
Zn1 N1 2.051(7) .
C1 N2 1.287(11) .
C1 N3 1.337(10) .
C1 H1 0.9300 .
C2 C3 1.329(16) .
C2 N3 1.356(14) .
C2 H2 0.9300 .
C3 N2 1.348(12) .
C3 H3 0.9300 .
C4 C5 1.361(18) .
C4 C9 1.362(16) .
C4 N3 1.418(13) .
C5 C6 1.347(19) .
C5 H5 0.9300 .
C6 C7 1.362(18) .
C6 H6 0.9300 .
C7 C8 1.362(19) .
C7 C7 1.45(3) 5_557
C8 C9 1.349(18) .
C8 H8 0.9300 .
C9 H9 0.9300 .
C10 C13 1.382(8) .
C10 C14 1.389(6) .
C10 C11 1.503(7) .
C11 O2 1.242(8) .
C11 O1 1.268(7) .
C12 C13 1.394(6) .
C12 C13 1.394(6) 6_556
C12 C15 1.477(10) 3_644
C13 H13 0.9300 .
C14 C10 1.389(6) 6_556
C14 H14 0.9300 .
C15 C19 1.345(13) .
C15 C19 1.345(13) 6_557
C15 C16 1.425(14) .
C15 C16 1.425(14) 6_557
C15 C12 1.477(10) 7_667
C16 C17 1.374(17) .
C16 H16 0.9300 .
C17 N1 1.396(14) .
C17 C17 2.04(3) 6_557
C17 H17 0.9300 .
C18 N1 1.251(13) .
C18 C19 1.408(15) .
C18 C18 1.71(3) 6_557
C18 H18 0.9300 .
C19 C19 1.83(2) 6_557
C19 H19 0.9300 .
N1 C18 1.251(13) 6_557
N1 C17 1.396(14) 6_557
