#------------------------------------------------------------------------------
#$Date: 2019-11-24 23:11:30 +0200 (Sun, 24 Nov 2019) $
#$Revision: 239698 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/70/4517016.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_4517016
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 N2 O4 Zn'
_chemical_formula_sum            'C13 H9 N2 O4 Zn'
_chemical_formula_weight         322.59
_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                 109.74(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.549(7)
_cell_length_b                   7.632(7)
_cell_length_c                   16.158(10)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.50
_cell_measurement_theta_min      1.27
_cell_volume                     1456.6(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'BRUKER SMART APEX'
_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  0.0474
_diffrn_reflns_av_sigmaI/netI    0.0607
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6994
_diffrn_reflns_theta_full        25.27
_diffrn_reflns_theta_max         25.27
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    1.698
_exptl_absorpt_correction_T_max  0.7728
_exptl_absorpt_correction_T_min  0.7497
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             652
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.140
_refine_diff_density_min         -0.606
_refine_diff_density_rms         0.110
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         2588
_refine_ls_number_restraints     46
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0792
_refine_ls_R_factor_gt           0.0601
_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          0.1164
_refine_ls_wR_factor_ref         0.1493
_reflns_number_gt                1920
_reflns_number_total             2588
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            sc7b02087_si_002.cif
_cod_data_source_block           1
_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        1457(7)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4517016
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
C1 C 0.6699(8) 0.3102(10) 0.1532(5) 0.068(3) Uani 1 1 d U
H1 H 0.7090 0.3231 0.2130 0.082 Uiso 1 1 calc R
C2 C 0.6349(8) 0.1591(9) 0.0308(4) 0.077(3) Uani 1 1 d U
H2 H 0.6498 0.0645 0.0002 0.092 Uiso 1 1 calc R
C3 C 0.5586(10) 0.2852(11) -0.0166(5) 0.105(5) Uani 1 1 d U
H3 H 0.5216 0.2703 -0.0766 0.125 Uiso 1 1 calc R
C4 C 0.5381(6) 0.4286(8) 0.0240(4) 0.0363(15) Uani 1 1 d U
C5 C 0.8339(5) -0.2712(6) 0.0931(3) 0.0223(12) Uani 1 1 d U
C6 C 0.9156(5) 0.2274(6) 0.0127(3) 0.0210(11) Uani 1 1 d U
H6 H 0.9339 0.1181 -0.0041 0.025 Uiso 1 1 calc R
C7 C 0.9264(5) 0.2585(6) 0.0988(3) 0.0197(11) Uani 1 1 d U
C8 C 0.9002(5) 0.4206(6) 0.1249(3) 0.0219(12) Uani 1 1 d U
H8 H 0.9090 0.4408 0.1836 0.026 Uiso 1 1 calc R
C9 C 0.8611(5) 0.5523(6) 0.0637(3) 0.0203(11) Uani 1 1 d U
C10 C 0.8490(5) 0.5257(6) -0.0238(3) 0.0218(11) Uani 1 1 d U
H10 H 0.8229 0.6155 -0.0645 0.026 Uiso 1 1 calc R
C11 C 0.8667(5) 0.1690(6) 0.3559(3) 0.0222(11) Uani 1 1 d U
C12 C 0.8764(5) 0.1376(6) 0.4497(3) 0.0209(11) Uani 1 1 d U
C13 C 0.5989(8) 0.4420(11) 0.1104(4) 0.068(3) Uani 1 1 d U
H13 H 0.5923 0.5421 0.1412 0.082 Uiso 1 1 calc R
N1 N 0.6859(4) 0.1650(6) 0.1141(3) 0.0303(11) Uani 1 1 d U
N2 N 0.9588(4) 0.1188(5) 0.1633(2) 0.0235(10) Uani 1 1 d U
H2A H 1.0054 0.1620 0.2146 0.028 Uiso 1 1 calc R
H2B H 0.9969 0.0362 0.1450 0.028 Uiso 1 1 calc R
O1 O 0.8512(4) -0.2475(4) 0.1742(2) 0.0297(10) Uani 1 1 d U
O2 O 0.7960(4) -0.1531(4) 0.0383(2) 0.0387(11) Uani 1 1 d U
O4 O 0.8305(4) 0.0384(4) 0.3050(2) 0.0307(10) Uani 1 1 d U
O5 O 0.8933(4) 0.3113(5) 0.3329(2) 0.0376(11) Uani 1 1 d U
Zn1 Zn 0.81812(6) 0.00485(7) 0.18320(4) 0.0292(3) Uani 1 1 d U
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
N1 C1 C13 123.6(6) . .
N1 C2 C3 124.2(6) . .
C4 C3 C2 120.2(6) . .
C13 C4 C3 115.6(6) . .
C13 C4 C4 121.5(7) . 3_665
C3 C4 C4 122.6(7) . 3_665
O2 C5 O1 121.7(4) . .
O2 C5 C9 119.9(4) . 1_545
O1 C5 C9 118.4(4) . 1_545
C7 C6 C12 119.7(4) . 4_565
C6 C7 C8 120.7(4) . .
C6 C7 N2 120.6(4) . .
C8 C7 N2 118.5(4) . .
C7 C8 C9 119.9(4) . .
C10 C9 C8 120.9(4) . .
C10 C9 C5 119.6(4) . 1_565
C8 C9 C5 119.4(4) . 1_565
C9 C10 C12 119.4(4) . 4_565
O5 C11 O4 124.8(4) . .
O5 C11 C12 120.6(4) . .
O4 C11 C12 114.7(4) . .
C10 C12 C6 119.3(4) 4_566 4_566
C10 C12 C11 120.6(4) 4_566 .
C6 C12 C11 120.1(4) 4_566 .
C4 C13 C1 120.7(6) . .
C2 N1 C1 115.3(6) . .
C2 N1 Zn1 125.0(4) . .
C1 N1 Zn1 117.5(4) . .
C7 N2 Zn1 111.7(3) . .
C5 O1 Zn1 104.3(3) . .
C11 O4 Zn1 130.3(3) . .
O4 Zn1 O1 104.80(14) . .
O4 Zn1 N1 104.21(18) . .
O1 Zn1 N1 133.32(18) . .
O4 Zn1 N2 108.64(17) . .
O1 Zn1 N2 100.60(17) . .
N1 Zn1 N2 103.73(19) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.324(8) .
C1 C13 1.367(9) .
C2 N1 1.280(7) .
C2 C3 1.391(10) .
C3 C4 1.344(9) .
C4 C13 1.351(9) .
C4 C4 1.485(11) 3_665
C5 O2 1.240(6) .
C5 O1 1.268(6) .
C5 C9 1.505(6) 1_545
C6 C7 1.372(6) .
C6 C12 1.415(7) 4_565
C7 C8 1.382(7) .
C7 N2 1.449(6) .
C8 C9 1.378(7) .
C9 C10 1.386(7) .
C9 C5 1.505(6) 1_565
C10 C12 1.398(7) 4_565
C11 O5 1.230(6) .
C11 O4 1.275(6) .
C11 C12 1.498(6) .
C12 C10 1.398(7) 4_566
C12 C6 1.415(7) 4_566
N1 Zn1 2.060(5) .
N2 Zn1 2.088(5) .
O1 Zn1 1.986(4) .
O4 Zn1 1.938(4) .
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 0.500 -0.005 0.250 177 58 ' '
2 0.500 0.030 0.750 177 58 ' '
