#------------------------------------------------------------------------------
#$Date: 2019-11-24 23:11:30 +0200 (Sun, 24 Nov 2019) $
#$Revision: 239698 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/70/4517018.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_4517018
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         'C14 H10 N2 O4 Zn'
_chemical_formula_sum            'C14 H10 N2 O4 Zn'
_chemical_formula_weight         335.61
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/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                 108.658(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   35.331(2)
_cell_length_b                   7.6491(4)
_cell_length_c                   16.0546(8)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.6
_cell_measurement_theta_min      2.2
_cell_volume                     4110.7(4)
_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 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0396
_diffrn_reflns_av_sigmaI/netI    0.0441
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17671
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         2.43
_exptl_absorpt_coefficient_mu    1.206
_exptl_absorpt_correction_T_max  0.8493
_exptl_absorpt_correction_T_min  0.7945
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.085
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1360
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.679
_refine_diff_density_min         -0.360
_refine_diff_density_rms         0.079
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.959
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     198
_refine_ls_number_reflns         5087
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.959
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0354
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0525P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0814
_refine_ls_wR_factor_ref         0.0860
_reflns_number_gt                3827
_reflns_number_total             5087
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            sc7b02087_si_002.cif
_cod_data_source_block           3
_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_sg_symbol_H-M      C2/c
_cod_database_code               4517018
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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 0.190216(6) 0.25781(3) 0.187498(12) 0.01494(8) Uani 1 1 d .
O1 O 0.18970(4) 0.27842(16) 0.30737(8) 0.0174(3) Uani 1 1 d .
O2 O 0.19698(4) 0.00065(17) 0.17882(8) 0.0186(3) Uani 1 1 d .
O3 O 0.18505(4) 0.10267(17) 0.04377(8) 0.0181(3) Uani 1 1 d .
O4 O 0.21358(4) 0.55115(17) 0.33124(8) 0.0191(3) Uani 1 1 d .
C5 C 0.19378(5) -0.0197(2) 0.09680(11) 0.0143(4) Uani 1 1 d .
C6 C 0.20340(5) 0.4112(2) 0.35660(11) 0.0139(4) Uani 1 1 d .
C8 C 0.22053(5) 0.5220(2) 0.51177(11) 0.0122(3) Uani 1 1 d .
H8 H 0.2270 0.6323 0.4928 0.015 Uiso 1 1 calc R
C9 C 0.20643(5) 0.3859(2) 0.45141(11) 0.0122(4) Uani 1 1 d .
C11 C 0.20150(5) -0.1981(2) 0.06769(11) 0.0133(4) Uani 1 1 d .
N13 N 0.13555(5) 0.3557(2) 0.12023(10) 0.0223(4) Uani 1 1 d .
C15 C 0.19722(5) 0.2246(2) 0.47936(11) 0.0126(4) Uani 1 1 d .
H15 H 0.1880 0.1323 0.4383 0.015 Uiso 1 1 calc R
C16 C 0.12201(7) 0.3769(3) 0.03323(14) 0.0345(6) Uani 1 1 d .
H16 H 0.1400 0.3584 0.0010 0.041 Uiso 1 1 calc R
C17 C 0.08356(7) 0.4241(4) -0.01192(15) 0.0417(7) Uani 1 1 d .
H17 H 0.0758 0.4412 -0.0737 0.050 Uiso 1 1 calc R
C18 C 0.10904(7) 0.3800(4) 0.16310(14) 0.0449(7) Uani 1 1 d .
H18 H 0.1179 0.3669 0.2252 0.054 Uiso 1 1 calc R
C19 C 0.01468(7) 0.4904(4) -0.01716(16) 0.0418(7) Uani 1 1 d .
H19 H 0.0082 0.5063 -0.0788 0.050 Uiso 1 1 calc R
C20 C 0.05592(7) 0.4471(3) 0.03172(15) 0.0344(6) Uani 1 1 d .
C21 C 0.06985(7) 0.4228(5) 0.12230(16) 0.0553(9) Uani 1 1 d .
H21 H 0.0522 0.4359 0.1558 0.066 Uiso 1 1 calc R
N5 N 0.23814(5) 0.3696(2) 0.16387(10) 0.0149(3) Uani 1 1 d .
H5B H 0.2484(6) 0.287(3) 0.1489(15) 0.018 Uiso 1 1 d .
C2 C 0.21459(5) -0.3342(3) 0.12760(11) 0.0150(4) Uani 1 1 d .
H2 H 0.2165 -0.3178 0.1874 0.018 Uiso 1 1 calc R
C3 C 0.22489(5) 0.4933(2) 0.59992(11) 0.0130(4) Uani 1 1 d .
H14 H 0.2560(6) 0.414(3) 0.2137(14) 0.023(6) 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
O1 Zn1 O2 100.92(5) . .
O1 Zn1 N13 100.88(6) . .
O2 Zn1 N13 116.23(6) . .
O1 Zn1 N5 115.04(6) . .
O2 Zn1 N5 106.02(6) . .
N13 Zn1 N5 116.86(6) . .
C6 O1 Zn1 123.71(12) . .
C5 O2 Zn1 102.52(11) . .
O3 C5 O2 122.04(17) . .
O3 C5 C11 120.41(15) . .
O2 C5 C11 117.55(16) . .
O4 C6 O1 125.00(16) . .
O4 C6 C9 120.62(16) . .
O1 C6 C9 114.38(16) . .
C3 C8 C9 119.09(17) . .
C15 C9 C8 120.38(16) . .
C15 C9 C6 119.57(16) . .
C8 C9 C6 119.96(16) . .
C2 C11 C15 119.95(17) . 6
C2 C11 C5 121.31(16) . .
C15 C11 C5 118.67(16) 6 .
C16 N13 C18 116.44(18) . .
C16 N13 Zn1 124.30(14) . .
C18 N13 Zn1 118.68(14) . .
C9 C15 C11 119.91(16) . 6_556
N13 C16 C17 123.4(2) . .
C16 C17 C20 120.5(2) . .
N13 C18 C21 123.6(2) . .
C19 C19 C20 125.5(3) 5_565 .
C17 C20 C21 116.2(2) . .
C17 C20 C19 120.2(2) . .
C21 C20 C19 123.6(2) . .
C18 C21 C20 119.9(2) . .
C3 N5 Zn1 109.82(12) 6_565 .
C3 C2 C11 119.94(16) 6 .
C2 C3 C8 120.67(16) 6_556 .
C2 C3 N5 118.12(15) 6_556 6_566
C8 C3 N5 121.12(17) . 6_566
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 1.9369(12) .
Zn1 O2 1.9917(14) .
Zn1 N13 2.0305(17) .
Zn1 N5 2.0380(16) .
O1 C6 1.283(2) .
O2 C5 1.294(2) .
O3 C5 1.236(2) .
O4 C6 1.239(2) .
C5 C11 1.495(3) .
C6 C9 1.504(2) .
C8 C3 1.391(2) .
C8 C9 1.400(2) .
C9 C15 1.387(2) .
C11 C2 1.392(3) .
C11 C15 1.392(2) 6
N13 C16 1.334(3) .
N13 C18 1.341(3) .
C15 C11 1.392(2) 6_556
C16 C17 1.368(3) .
C17 C20 1.383(3) .
C18 C21 1.368(3) .
C19 C19 1.329(4) 5_565
C19 C20 1.455(3) .
C20 C21 1.390(3) .
N5 C3 1.437(2) 6_565
C2 C3 1.384(3) 6
C3 C2 1.384(3) 6_556
C3 N5 1.437(2) 6_566
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 -0.004 -0.001 955 238 ' '
2 0.500 -0.069 0.231 955 238 ' '
