#------------------------------------------------------------------------------
#$Date: 2019-11-24 23:11:30 +0200 (Sun, 24 Nov 2019) $
#$Revision: 239698 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/70/4517017.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_4517017
loop_
_publ_author_name
'Senthilkumar, S.'
'Goswami, Ranadip'
'Obasi, Nnamdi Lawrence'
'Neogi, Subhadip'
_publ_section_title
;
 Construction of Pillar-Layer Metal--Organic Frameworks for CO2 Adsorption
 under Humid Climate: High Selectivity and Sensitive Detection of Picric
 Acid in Water
;
_journal_issue                   12
_journal_name_full               'ACS Sustainable Chemistry & Engineering'
_journal_page_first              11307
_journal_paper_doi               10.1021/acssuschemeng.7b02087
_journal_volume                  5
_journal_year                    2017
_chemical_formula_moiety         'C13 H9 N3 O4 Zn'
_chemical_formula_sum            'C13 H9 N3 O4 Zn'
_chemical_formula_weight         336.60
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 107.124(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.702(4)
_cell_length_b                   7.736(2)
_cell_length_c                   15.973(5)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.6
_cell_measurement_theta_min      2.2
_cell_volume                     1736.1(9)
_computing_cell_refinement       'SAINT 6.45 ( Bruker, 2003)'
_computing_data_collection       'SMART 5.628 (Bruker, 2003'
_computing_data_reduction        'SAINT 6.45 ( Bruker, 2003)'
_computing_molecular_graphics    'Diamond 2.1e'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       /w-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  0.0808
_diffrn_reflns_av_sigmaI/netI    0.0940
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            14251
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         2.64
_exptl_absorpt_coefficient_mu    1.429
_exptl_absorpt_correction_T_max  0.8250
_exptl_absorpt_correction_T_min  0.7829
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.019
_refine_diff_density_min         -0.690
_refine_diff_density_rms         0.059
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.935
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     194
_refine_ls_number_reflns         4290
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.935
_refine_ls_R_factor_all          0.0897
_refine_ls_R_factor_gt           0.0567
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1133
_refine_ls_wR_factor_ref         0.1426
_reflns_number_gt                2805
_reflns_number_total             4290
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            sc7b02087_si_002.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/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_cell_volume        1736.1(7)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4517017
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Zn1 Zn 0.35796(3) 0.00038(6) 0.18911(2) 0.01050(16) Uani 1 1 d .
O1 O 0.3449(2) 0.1559(3) 0.04729(17) 0.0171(6) Uani 1 1 d .
O2 O 0.41037(19) -0.3018(4) 0.33092(16) 0.0144(6) Uani 1 1 d .
O3 O 0.35694(18) -0.0293(3) 0.30899(16) 0.0113(6) Uani 1 1 d .
O4 O 0.37380(18) 0.2550(3) 0.18222(15) 0.0109(6) Uani 1 1 d .
C5 C 0.3960(3) -0.1385(5) 0.4525(2) 0.0095(7) Uani 1 1 d .
N6 N 0.4722(2) -0.1157(5) 0.1632(2) 0.0114(7) Uani 1 1 d .
C9 C 0.3855(3) 0.4532(5) 0.0699(2) 0.0102(8) Uani 1 1 d .
C10 C 0.3880(2) -0.1624(5) 0.3570(2) 0.0095(8) Uani 1 1 d .
C11 C 0.3667(2) 0.2765(5) 0.1002(2) 0.0117(8) Uani 1 1 d .
C13 C 0.4298(2) -0.2730(5) 0.5122(2) 0.0111(8) Uani 1 1 d .
H13 H 0.4443 -0.3797 0.4926 0.013 Uiso 1 1 calc R
N14 N 0.2369(2) -0.1273(4) 0.1213(2) 0.0156(7) Uani 1 1 d .
C17 C 0.2029(5) -0.1253(10) 0.0358(4) 0.080(3) Uani 1 1 d .
H17 H 0.2316 -0.0532 0.0044 0.096 Uiso 1 1 calc R
C19 C 0.0876(4) -0.3362(7) 0.0341(3) 0.0351(12) Uani 1 1 d .
C21 C 0.1277(6) -0.2237(13) -0.0095(4) 0.125(5) Uani 1 1 d .
H21 H 0.1040 -0.2137 -0.0700 0.149 Uiso 1 1 calc R
C22 C 0.1261(4) -0.3515(9) 0.1187(4) 0.065(2) Uani 1 1 d .
H22 H 0.1045 -0.4346 0.1503 0.078 Uiso 1 1 calc R
C24 C 0.1996(4) -0.2415(8) 0.1600(4) 0.0504(15) Uiso 1 1 d .
H24 H 0.2242 -0.2505 0.2205 0.060 Uiso 1 1 calc R
C1 C 0.3746(2) 0.0211(5) 0.4820(2) 0.0098(7) Uani 1 1 d .
H1 H 0.3529 0.1108 0.4424 0.012 Uiso 1 1 calc R
C4 C 0.4175(2) 0.5885(5) 0.1293(2) 0.0086(7) Uani 1 1 d .
H4 H 0.4227 0.5729 0.1883 0.010 Uiso 1 1 calc R
C3 C 0.4417(2) -0.2471(5) 0.6001(2) 0.0084(7) Uani 1 1 d .
N5 N 0.0095(4) -0.4419(8) -0.0209(3) 0.0520(14) Uani 1 1 d .
H2 H 0.498(3) -0.031(6) 0.146(3) 0.014(12) Uiso 1 1 d .
H7 H 0.499(4) -0.154(8) 0.215(4) 0.055(18) Uiso 1 1 d .
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
O3 Zn1 O4 101.99(10) . .
O3 Zn1 N14 102.01(12) . .
O4 Zn1 N14 123.12(12) . .
O3 Zn1 N6 113.16(12) . .
O4 Zn1 N6 107.81(13) . .
N14 Zn1 N6 108.58(13) . .
O3 Zn1 C11 131.11(11) . .
O4 Zn1 C11 29.26(11) . .
N14 Zn1 C11 106.50(12) . .
N6 Zn1 C11 94.28(13) . .
C10 O3 Zn1 125.6(2) . .
C11 O4 Zn1 102.0(2) . .
C1 C5 C13 119.9(3) . .
C1 C5 C10 119.6(3) . .
C13 C5 C10 120.3(3) . .
C3 N6 Zn1 111.0(2) 4 .
C1 C9 C4 119.9(4) 4_565 .
C1 C9 C11 118.8(3) 4_565 .
C4 C9 C11 121.3(3) . .
O2 C10 O3 125.5(3) . .
O2 C10 C5 120.0(3) . .
O3 C10 C5 114.5(3) . .
O1 C11 O4 121.6(4) . .
O1 C11 C9 120.1(3) . .
O4 C11 C9 118.4(3) . .
O1 C11 Zn1 73.0(2) . .
O4 C11 Zn1 48.78(18) . .
C9 C11 Zn1 166.1(3) . .
C3 C13 C5 120.0(4) . .
C24 N14 C17 115.1(5) . .
C24 N14 Zn1 120.2(3) . .
C17 N14 Zn1 123.5(3) . .
N14 C17 C21 123.2(6) . .
C22 C19 C21 117.8(5) . .
C22 C19 N5 126.2(5) . .
C21 C19 N5 115.7(5) . .
C19 C21 C17 119.8(6) . .
C19 C22 C24 118.6(5) . .
N14 C24 C22 125.2(6) . .
C9 C1 C5 120.2(3) 4_566 .
C3 C4 C9 119.9(3) 4_565 .
C13 C3 C4 120.0(3) . 4_566
C13 C3 N6 121.7(3) . 4_556
C4 C3 N6 118.1(3) 4_566 4_556
N5 N5 C19 110.7(6) 3_545 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O3 1.933(3) .
Zn1 O4 1.990(3) .
Zn1 N14 2.045(3) .
Zn1 N6 2.052(3) .
Zn1 C11 2.588(4) .
O1 C11 1.236(4) .
O2 C10 1.235(5) .
O3 C10 1.285(4) .
O4 C11 1.293(4) .
C5 C1 1.391(5) .
C5 C13 1.400(5) .
C5 C10 1.506(5) .
N6 C3 1.441(5) 4
C9 C1 1.380(5) 4_565
C9 C4 1.398(5) .
C9 C11 1.503(5) .
C13 C3 1.377(5) .
N14 C24 1.289(7) .
N14 C17 1.309(6) .
C17 C21 1.362(8) .
C19 C22 1.308(7) .
C19 C21 1.353(8) .
C19 N5 1.470(6) .
C22 C24 1.381(8) .
C1 C9 1.380(5) 4_566
C4 C3 1.395(5) 4_565
C3 C4 1.395(5) 4_566
C3 N6 1.441(5) 4_556
N5 N5 1.200(9) 3_545
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 0.000 0.005 0.101 631 179 ' '
