#------------------------------------------------------------------------------
#$Date: 2019-11-23 12:29:50 +0200 (Sat, 23 Nov 2019) $
#$Revision: 233289 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/57/7235742.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_7235742
loop_
_publ_author_name
'Ren, Cai-Xia'
'Cai, Li-Xuan'
'Chen, Cheng'
'Tan, Bin'
'Zhang, Ya-Jun'
'Zhang, Jie'
_publ_section_title
;
 π-Conjugation-directed highly selective adsorption of benzene over
 cyclohexane
;
_journal_issue                   24
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              9015
_journal_paper_doi               10.1039/c4ta01231c
_journal_volume                  2
_journal_year                    2014
_chemical_formula_moiety         'C25 H17 N2 O6 Zn'
_chemical_formula_sum            'C25 H17 N2 O6 Zn'
_chemical_formula_weight         506.78
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yac'
_space_group_name_H-M_alt        'P 1 2/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 2/n 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                 100.725(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.085(6)
_cell_length_b                   9.034(3)
_cell_length_c                   22.337(8)
_cell_measurement_reflns_used    8371
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      2.2542
_cell_volume                     3586(2)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  Multi-scan
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0489
_diffrn_reflns_av_sigmaI/netI    0.0482
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            27597
_diffrn_reflns_theta_full        27.42
_diffrn_reflns_theta_max         27.42
_diffrn_reflns_theta_min         2.25
_exptl_absorpt_coefficient_mu    0.713
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6186
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    0.939
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Bulk
_exptl_crystal_F_000             1036
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.19
_platon_squeeze_details          ' ?'
_refine_diff_density_max         0.793
_refine_diff_density_min         -0.599
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       0.0042(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         8155
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0695
_refine_ls_R_factor_gt           0.0572
_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)+(0.1108P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1687
_refine_ls_wR_factor_ref         0.1778
_reflns_number_gt                6234
_reflns_number_total             8155
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ta01231c2.cif
_cod_data_source_block           2-bpe
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' 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      P2/n
_cod_database_code               7235742
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, 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 0.490288(16) 0.49184(3) 0.636905(11) 0.03888(13) Uani 1 1 d .
O1 O 0.52263(11) 0.31636(19) 0.40511(8) 0.0491(4) Uani 1 1 d .
O2 O 0.41387(11) 0.3490(2) 0.43589(8) 0.0502(4) Uani 1 1 d .
O3 O 0.48042(12) 0.3530(2) 0.56988(8) 0.0520(5) Uani 1 1 d .
O4 O 0.38303(15) 0.2218(3) 0.58590(12) 0.0820(7) Uani 1 1 d .
O5 O 0.45140(18) 0.7335(4) 1.29590(13) 0.1077(10) Uani 1 1 d .
O6 O 0.41679(16) 0.5020(3) 1.29810(12) 0.0835(9) Uani 1 1 d .
N1 N 0.41443(15) 0.5147(2) 0.69424(10) 0.0485(5) Uani 1 1 d .
N2 N 0.17730(12) 0.7246(3) 1.02105(8) 0.0474(5) Uani 1 1 d .
C1 C 0.47264(14) 0.2794(3) 0.43545(9) 0.0396(5) Uani 1 1 d .
C2 C 0.48796(13) 0.1377(2) 0.47068(9) 0.0354(5) Uani 1 1 d .
C3 C 0.46681(13) 0.1148(3) 0.52732(9) 0.0366(5) Uani 1 1 d .
C4 C 0.43892(15) 0.2392(3) 0.56304(10) 0.0428(5) Uani 1 1 d .
C5 C 0.47826(14) -0.0204(2) 0.55526(11) 0.0389(5) Uani 1 1 d .
H1 H 0.4629 -0.0351 0.5932 0.047 Uiso 1 1 calc R
C6 C 0.40263(19) 0.6492(4) 0.71498(13) 0.0593(7) Uani 1 1 d .
H2 H 0.4207 0.7328 0.6963 0.071 Uiso 1 1 calc R
C7 C 0.3648(2) 0.6716(4) 0.76295(15) 0.0732(9) Uani 1 1 d .
H3 H 0.3566 0.7689 0.7765 0.088 Uiso 1 1 calc R
C8 C 0.3387(2) 0.5476(5) 0.79114(13) 0.0661(8) Uani 1 1 d .
C9 C 0.3499(2) 0.4125(4) 0.76836(15) 0.0703(9) Uani 1 1 d .
H4 H 0.3319 0.3266 0.7856 0.084 Uiso 1 1 calc R
C10 C 0.38723(19) 0.3990(4) 0.72055(14) 0.0614(8) Uani 1 1 d .
H5 H 0.3941 0.3027 0.7054 0.074 Uiso 1 1 calc R
C11 C 0.2984(2) 0.5556(5) 0.84334(15) 0.0728(9) Uani 1 1 d .
H7 H 0.2868 0.4654 0.8614 0.087 Uiso 1 1 calc R
C12 C 0.2779(2) 0.6798(4) 0.86577(15) 0.0752(9) Uani 1 1 d .
H6 H 0.2887 0.7695 0.8470 0.090 Uiso 1 1 calc R
C13 C 0.23921(18) 0.6896(4) 0.91848(13) 0.0615(8) Uani 1 1 d .
C14 C 0.2370(2) 0.8246(4) 0.94588(14) 0.0702(9) Uani 1 1 d .
H8 H 0.2561 0.9093 0.9287 0.084 Uiso 1 1 calc R
C15 C 0.20786(19) 0.8388(3) 0.99722(13) 0.0609(7) Uani 1 1 d .
H11 H 0.2093 0.9327 1.0166 0.073 Uiso 1 1 calc R
C16 C 0.17300(16) 0.5918(4) 0.99364(12) 0.0564(7) Uani 1 1 d .
H10 H 0.1483 0.5118 1.0093 0.068 Uiso 1 1 calc R
C17 C 0.20437(19) 0.5722(4) 0.94304(13) 0.0642(8) Uani 1 1 d .
H9 H 0.2025 0.4774 0.9243 0.077 Uiso 1 1 calc R
C18 C 0.15419(16) 0.7407(4) 1.08106(10) 0.0602(8) Uani 1 1 d .
H13 H 0.1121 0.6722 1.0836 0.072 Uiso 1 1 calc R
H12 H 0.1367 0.8431 1.0859 0.072 Uiso 1 1 calc R
C19 C 0.22047(15) 0.7057(4) 1.13123(11) 0.0527(7) Uani 1 1 d .
C20 C 0.2633(2) 0.8234(5) 1.16072(14) 0.0784(10) Uani 1 1 d .
H14 H 0.2506 0.9225 1.1489 0.094 Uiso 1 1 calc R
C21 C 0.3241(2) 0.7946(5) 1.20706(16) 0.0842(11) Uani 1 1 d .
H15 H 0.3528 0.8746 1.2271 0.101 Uiso 1 1 calc R
C22 C 0.34287(18) 0.6554(4) 1.22384(12) 0.0653(9) Uani 1 1 d .
C23 C 0.3007(2) 0.5366(5) 1.19482(17) 0.0802(11) Uani 1 1 d .
H17 H 0.3135 0.4376 1.2068 0.096 Uiso 1 1 calc R
C24 C 0.2395(2) 0.5657(5) 1.14792(14) 0.0727(9) Uani 1 1 d .
H16 H 0.2112 0.4858 1.1277 0.087 Uiso 1 1 calc R
C25 C 0.4082(2) 0.6283(6) 1.27686(16) 0.0810(11) Uani 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 O1 102.50(8) . 3_666
O3 Zn1 O6 121.45(11) . 3_667
O1 Zn1 O6 109.30(10) 3_666 3_667
O3 Zn1 N1 124.84(9) . .
O1 Zn1 N1 100.11(8) 3_666 .
O6 Zn1 N1 96.47(11) 3_667 .
C1 O1 Zn1 116.95(16) . 3_666
C4 O3 Zn1 125.95(16) . .
C25 O6 Zn1 106.3(3) . 3_667
C6 N1 C10 117.7(3) . .
C6 N1 Zn1 118.53(19) . .
C10 N1 Zn1 122.6(2) . .
C15 N2 C16 120.3(2) . .
C15 N2 C18 119.7(3) . .
C16 N2 C18 119.8(2) . .
O2 C1 O1 124.6(2) . .
O2 C1 C2 120.3(2) . .
O1 C1 C2 115.0(2) . .
C5 C2 C3 118.3(2) 3_656 .
C5 C2 C1 118.71(19) 3_656 .
C3 C2 C1 122.93(19) . .
C5 C3 C2 119.9(2) . .
C5 C3 C4 117.2(2) . .
C2 C3 C4 122.5(2) . .
O4 C4 O3 124.8(2) . .
O4 C4 C3 120.3(2) . .
O3 C4 C3 114.7(2) . .
C3 C5 C2 121.8(2) . 3_656
N1 C6 C7 122.4(3) . .
C6 C7 C8 118.9(3) . .
C9 C8 C7 117.6(3) . .
C9 C8 C11 117.9(3) . .
C7 C8 C11 124.5(3) . .
C8 C9 C10 120.3(3) . .
N1 C10 C9 123.2(3) . .
C12 C11 C8 123.8(4) . .
C11 C12 C13 124.4(4) . .
C14 C13 C17 116.6(3) . .
C14 C13 C12 117.8(3) . .
C17 C13 C12 125.6(3) . .
C15 C14 C13 120.8(3) . .
N2 C15 C14 121.5(3) . .
N2 C16 C17 119.7(3) . .
C16 C17 C13 120.9(3) . .
N2 C18 C19 109.3(2) . .
C24 C19 C20 119.4(3) . .
C24 C19 C18 121.9(3) . .
C20 C19 C18 118.7(3) . .
C21 C20 C19 120.0(4) . .
C22 C21 C20 120.6(4) . .
C21 C22 C23 120.2(3) . .
C21 C22 C25 119.1(4) . .
C23 C22 C25 120.7(4) . .
C24 C23 C22 119.2(4) . .
C19 C24 C23 120.7(4) . .
O6 C25 O5 123.0(4) . .
O6 C25 C22 118.0(4) . .
O5 C25 C22 119.0(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O3 1.9356(18) .
Zn1 O1 1.9638(17) 3_666
Zn1 O6 2.007(3) 3_667
Zn1 N1 2.054(2) .
O1 C1 1.271(3) .
O1 Zn1 1.9638(17) 3_666
O2 C1 1.236(3) .
O3 C4 1.265(3) .
O4 C4 1.224(3) .
O5 C25 1.253(5) .
O6 C25 1.234(5) .
O6 Zn1 2.007(3) 3_667
N1 C6 1.332(4) .
N1 C10 1.337(4) .
N2 C15 1.328(4) .
N2 C16 1.343(4) .
N2 C18 1.483(3) .
C1 C2 1.501(3) .
C2 C5 1.401(3) 3_656
C2 C3 1.404(3) .
C3 C5 1.370(3) .
C3 C4 1.518(3) .
C5 C2 1.401(3) 3_656
C6 C7 1.390(4) .
C7 C8 1.409(5) .
C8 C9 1.352(5) .
C8 C11 1.488(4) .
C9 C10 1.371(4) .
C11 C12 1.310(5) .
C12 C13 1.480(4) .
C13 C14 1.369(5) .
C13 C17 1.397(5) .
C14 C15 1.354(4) .
C16 C17 1.367(4) .
C18 C19 1.514(4) .
C19 C24 1.345(5) .
C19 C20 1.405(5) .
C20 C21 1.388(5) .
C21 C22 1.338(5) .
C22 C23 1.404(6) .
C22 C25 1.529(5) .
C23 C24 1.400(5) .
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 -0.077 -0.025 0.282 1733.1 372.8
