#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/72/1517298.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_1517298
loop_
_publ_author_name
'He, Chun-Ting'
'Liao, Pei-Qin'
'Zhou, Dong-Dong'
'Wang, Bao-Ying'
'Zhang, Wei-Xiong'
'Zhang, Jie-Peng'
'Chen, Xiao-Ming'
_publ_section_title
;
 Visualizing the distinctly different crystal-to-crystal structural
 dynamism and sorption behavior of interpenetration-direction isomeric
 coordination networks
;
_journal_issue                   12
_journal_name_full               'Chem. Sci.'
_journal_page_first              4755
_journal_paper_doi               10.1039/C4SC01505C
_journal_volume                  5
_journal_year                    2014
_chemical_formula_sum            'C24 H22 N4 O4 Zn'
_chemical_formula_weight         495.83
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           142
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4bd 2c'
_symmetry_space_group_name_H-M   'I 41/a c d :2'
_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            16
_cell_length_a                   15.2355(8)
_cell_length_b                   15.2355(8)
_cell_length_c                   39.1054(19)
_cell_measurement_temperature    123(2)
_cell_volume                     9077.2(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       '/w can'
_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  0.0373
_diffrn_reflns_av_sigmaI/netI    0.0221
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            21550
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    1.121
_exptl_absorpt_correction_T_max  0.8962
_exptl_absorpt_correction_T_min  0.8069
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4096
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.812
_refine_diff_density_min         -0.251
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     152
_refine_ls_number_reflns         2352
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0382
_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)+(0.0693P)²+10.5690P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1055
_refine_ls_wR_factor_ref         0.1135
_reflns_number_gt                1881
_reflns_number_total             2352
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4sc01505c2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 1517296--1517298.cif.'
_cod_original_sg_symbol_H-M      I4(1)/acd
_cod_database_code               1517298
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+1/4, x+3/4, z+1/4'
'y+1/4, -x+1/4, z+3/4'
'-x+1/2, y, -z'
'x, -y, -z+1/2'
'y+1/4, x+3/4, -z+3/4'
'-y+1/4, -x+1/4, -z+1/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+3/4, x+5/4, z+3/4'
'y+3/4, -x+3/4, z+5/4'
'-x+1, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1'
'y+3/4, x+5/4, -z+5/4'
'-y+3/4, -x+3/4, -z+3/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-1/4, -x-3/4, -z-1/4'
'-y-1/4, x-1/4, -z-3/4'
'x-1/2, -y, z'
'-x, y, z-1/2'
'-y-1/4, -x-3/4, z-3/4'
'y-1/4, x-1/4, z-1/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y+1/4, -x-1/4, -z+1/4'
'-y+1/4, x+1/4, -z-1/4'
'x, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z'
'-y+1/4, -x-1/4, z-1/4'
'y+1/4, x+1/4, z+1/4'
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 0.5000 0.2500 0.217422(8) 0.01921(15) Uani 1 2 d S
O1 O 0.28886(11) 0.29301(12) 0.20191(4) 0.0363(4) Uani 1 1 d .
O2 O 0.40711(10) 0.21631(10) 0.18604(4) 0.0286(4) Uani 1 1 d .
N1 N 0.09343(12) 0.20788(11) 0.00045(4) 0.0246(4) Uani 1 1 d .
N2 N 0.11475(12) 0.12175(11) 0.00405(4) 0.0226(4) Uani 1 1 d .
H2B H 0.0944 0.0851 -0.0117 0.027 Uiso 1 1 d R
C1 C 0.33110(14) 0.24846(14) 0.18107(5) 0.0236(5) Uani 1 1 d .
C2 C 0.28989(15) 0.23077(15) 0.14680(5) 0.0244(5) Uani 1 1 d .
C3 C 0.33132(16) 0.17922(17) 0.12253(5) 0.0314(6) Uani 1 1 d .
H3A H 0.3861 0.1525 0.1277 0.038 Uiso 1 1 calc R
C4 C 0.29280(16) 0.16638(17) 0.09057(5) 0.0324(5) Uani 1 1 d .
H4A H 0.3220 0.1313 0.0740 0.039 Uiso 1 1 calc R
C5 C 0.21255(15) 0.20396(14) 0.08260(5) 0.0252(5) Uani 1 1 d .
C6 C 0.17151(17) 0.25474(17) 0.10714(6) 0.0370(6) Uani 1 1 d .
H6A H 0.1163 0.2807 0.1022 0.044 Uiso 1 1 calc R
C7 C 0.20974(18) 0.26836(18) 0.13882(7) 0.0393(6) Uani 1 1 d .
H7A H 0.1807 0.3039 0.1553 0.047 Uiso 1 1 calc R
C8 C 0.16974(15) 0.18819(14) 0.04905(5) 0.0250(5) Uani 1 1 d .
C9 C 0.12660(17) 0.24882(14) 0.02800(5) 0.0280(5) Uani 1 1 d .
C10 C 0.16080(15) 0.10723(15) 0.03304(5) 0.0231(5) Uani 1 1 d .
C11 C 0.1142(2) 0.34578(17) 0.03215(7) 0.0498(8) Uani 1 1 d .
H11A H 0.1161 0.3741 0.0097 0.075 Uiso 1 1 calc R
H11B H 0.1611 0.3695 0.0466 0.075 Uiso 1 1 calc R
H11C H 0.0572 0.3572 0.0429 0.075 Uiso 1 1 calc R
C12 C 0.19131(16) 0.01929(15) 0.04287(5) 0.0292(5) Uani 1 1 d .
H12A H 0.1555 -0.0252 0.0313 0.044 Uiso 1 1 calc R
H12B H 0.1859 0.0122 0.0677 0.044 Uiso 1 1 calc R
H12C H 0.2529 0.0122 0.0361 0.044 Uiso 1 1 calc R
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
O2 Zn1 O2 101.62(9) 10_554 .
O2 Zn1 N1 110.95(6) 10_554 23_666
O2 Zn1 N1 116.61(7) . 23_666
O2 Zn1 N1 116.61(7) 10_554 32
O2 Zn1 N1 110.96(6) . 32
N1 Zn1 N1 100.81(10) 23_666 32
C1 O2 Zn1 131.14(14) . .
C9 N1 N2 105.98(17) . .
C9 N1 Zn1 128.93(15) . 31_565
N2 N1 Zn1 122.66(13) . 31_565
C10 N2 N1 111.65(17) . .
C10 N2 H2B 131.4 . .
N1 N2 H2B 116.9 . .
O1 C1 O2 125.6(2) . .
O1 C1 C2 117.82(19) . .
O2 C1 C2 116.55(19) . .
C3 C2 C7 118.8(2) . .
C3 C2 C1 121.5(2) . .
C7 C2 C1 119.7(2) . .
C2 C3 C4 120.1(2) . .
C2 C3 H3A 119.9 . .
C4 C3 H3A 119.9 . .
C5 C4 C3 121.0(2) . .
C5 C4 H4A 119.5 . .
C3 C4 H4A 119.5 . .
C6 C5 C4 118.3(2) . .
C6 C5 C8 120.4(2) . .
C4 C5 C8 121.3(2) . .
C5 C6 C7 121.0(2) . .
C5 C6 H6A 119.5 . .
C7 C6 H6A 119.5 . .
C6 C7 C2 120.7(2) . .
C6 C7 H7A 119.6 . .
C2 C7 H7A 119.6 . .
C10 C8 C9 105.94(18) . .
C10 C8 C5 125.77(19) . .
C9 C8 C5 128.21(19) . .
N1 C9 C8 109.97(19) . .
N1 C9 C11 119.8(2) . .
C8 C9 C11 130.2(2) . .
N2 C10 C8 106.5(2) . .
N2 C10 C12 122.20(19) . .
C8 C10 C12 131.34(19) . .
C9 C11 H11A 109.5 . .
C9 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C9 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C10 C12 H12A 109.5 . .
C10 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C10 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O2 1.9424(14) 10_554
Zn1 O2 1.9424(14) .
Zn1 N1 2.0263(17) 23_666
Zn1 N1 2.0263(17) 32
O1 C1 1.241(3) .
O2 C1 1.272(3) .
N1 C9 1.344(3) .
N1 N2 1.359(2) .
N1 Zn1 2.0263(17) 31_565
N2 C10 1.352(3) .
N2 H2B 0.8871 .
C1 C2 1.504(3) .
C2 C3 1.384(3) .
C2 C7 1.384(3) .
C3 C4 1.395(3) .
C3 H3A 0.9500 .
C4 C5 1.386(3) .
C4 H4A 0.9500 .
C5 C6 1.382(3) .
C5 C8 1.485(3) .
C6 C7 1.385(3) .
C6 H6A 0.9500 .
C7 H7A 0.9500 .
C8 C10 1.390(3) .
C8 C9 1.401(3) .
C9 C11 1.498(3) .
C10 C12 1.469(3) .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
