#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:04:57 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179466 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/63/4336330.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_4336330
loop_
_publ_author_name
'Yabing He'
'Zhiyong Guo'
'Shengchang Xiang'
'Zhangjing Zhang'
'Wei Zhou'
'Frank R. Fronczek'
'Sean Parkin'
'Stephen T. Hyde'
'Michael O'Keeffe'
'Banglin Chen'
_publ_section_title
;
 Metastable Interwoven Mesoporous Metal-Organic Frameworks
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11580
_journal_page_last               11584
_journal_paper_doi               10.1021/ic401870e
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C26 H14 N0 O5 Zn'
_chemical_formula_weight         471.74
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           222
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 4a 2bc 3'
_symmetry_space_group_name_H-M   'P n -3 n :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            24
_cell_length_a                   32.8643(15)
_cell_length_b                   32.8643(15)
_cell_length_c                   32.8643(15)
_cell_measurement_temperature    90(2)
_cell_volume                     35495(3)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare  et al., 1999)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_sigmaI/netI    0.0143
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            82406
_diffrn_reflns_theta_full        68.86
_diffrn_reflns_theta_max         68.86
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    0.687
_exptl_absorpt_correction_T_max  0.8636
_exptl_absorpt_correction_T_min  0.7951
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'HKL Scalepack (Otwinowski & Minor 1997)'
_exptl_crystal_density_diffrn    0.530
_exptl_crystal_F_000             5760
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.22
_platon_squeeze_details
;
;
_refine_diff_density_max         0.809
_refine_diff_density_min         -0.394
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         5495
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0754
_refine_ls_R_factor_gt           0.0654
_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)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2442
_refine_ls_wR_factor_ref         0.2584
_reflns_number_gt                4237
_reflns_number_total             5495
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic401870e_si_004.cif
_cod_data_source_block           bchen95
_cod_original_cell_volume        35496(3)
_cod_original_sg_symbol_H-M      'P n -3 n'
_cod_database_code               4336330
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y, -z+1/2'
'x, -y+1/2, -z+1/2'
'z, x, y'
'z, -x+1/2, -y+1/2'
'-z+1/2, -x+1/2, y'
'-z+1/2, x, -y+1/2'
'y, z, x'
'-y+1/2, z, -x+1/2'
'y, -z+1/2, -x+1/2'
'-y+1/2, -z+1/2, x'
'y, x, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'y, -x+1/2, z'
'-y+1/2, x, z'
'x, z, -y+1/2'
'-x+1/2, z, y'
'-x+1/2, -z+1/2, -y+1/2'
'x, -z+1/2, y'
'z, y, -x+1/2'
'z, -y+1/2, x'
'-z+1/2, y, x'
'-z+1/2, -y+1/2, -x+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x-1/2, -y, z-1/2'
'-x, y-1/2, z-1/2'
'-z, -x, -y'
'-z, x-1/2, y-1/2'
'z-1/2, x-1/2, -y'
'z-1/2, -x, y-1/2'
'-y, -z, -x'
'y-1/2, -z, x-1/2'
'-y, z-1/2, x-1/2'
'y-1/2, z-1/2, -x'
'-y, -x, z-1/2'
'y-1/2, x-1/2, z-1/2'
'-y, x-1/2, -z'
'y-1/2, -x, -z'
'-x, -z, y-1/2'
'x-1/2, -z, -y'
'x-1/2, z-1/2, y-1/2'
'-x, z-1/2, -y'
'-z, -y, x-1/2'
'-z, y-1/2, -x'
'z-1/2, -y, -x'
'z-1/2, y-1/2, x-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 0.2500 0.7500 0.045884(13) 0.0668(3) Uani 1 2 d S
O1 O 0.21607(6) 0.79849(5) 0.02870(6) 0.0957(6) Uani 1 1 d .
O2 O 0.21549(6) 0.79970(5) -0.03962(6) 0.0936(6) Uani 1 1 d .
O3 O 0.2500 0.7500 0.10704(10) 0.1279(14) Uani 1 2 d S
C1 C 0.20583(8) 0.81293(8) -0.00526(10) 0.0874(7) Uani 1 1 d .
C2 C 0.17987(8) 0.85059(8) -0.00396(8) 0.0891(7) Uani 1 1 d .
C3 C 0.16978(7) 0.86765(8) 0.03249(8) 0.0874(7) Uani 1 1 d .
H3A H 0.1790 0.8553 0.0570 0.105 Uiso 1 1 calc R
C4 C 0.14619(7) 0.90287(8) 0.03439(9) 0.0951(9) Uani 1 1 d .
C5 C 0.13501(8) 0.92109(9) 0.07061(9) 0.1012(9) Uani 1 1 d .
H5A H 0.1451 0.9105 0.0955 0.121 Uiso 1 1 calc R
C6 C 0.10931(9) 0.95451(9) 0.07115(10) 0.1124(12) Uani 1 1 d .
H6A H 0.1020 0.9664 0.0965 0.135 Uiso 1 1 calc R
C7 C 0.09426(10) 0.97080(10) 0.03561(11) 0.1282(14) Uani 1 1 d .
C8 C 0.10429(10) 0.95316(10) -0.00077(9) 0.1173(12) Uani 1 1 d .
H8A H 0.0931 0.9640 -0.0251 0.141 Uiso 1 1 calc R
C9 C 0.13049(8) 0.91963(9) -0.00330(9) 0.1015(10) Uani 1 1 d .
C10 C 0.14229(9) 0.90115(10) -0.03978(9) 0.1143(11) Uani 1 1 d .
H10A H 0.1338 0.9130 -0.0647 0.137 Uiso 1 1 calc R
C11 C 0.16523(8) 0.86720(9) -0.04095(8) 0.1020(9) Uani 1 1 d .
H11A H 0.1715 0.8546 -0.0662 0.122 Uiso 1 1 calc R
C12 C 0.06463(11) 1.00506(11) 0.03571(11) 0.1368(16) Uani 1 1 d .
C16 C 0.06556(11) 1.03488(11) 0.00614(12) 0.1439(17) Uani 1 1 d .
H16A H 0.0867 1.0350 -0.0135 0.173 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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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 168.18(12) 39_665 40_565
O2 Zn1 O3 95.91(6) 39_665 .
O2 Zn1 O3 95.91(6) 40_565 .
O2 Zn1 O1 88.16(8) 39_665 .
O2 Zn1 O1 88.55(7) 40_565 .
O3 Zn1 O1 106.19(6) . .
O2 Zn1 O1 88.55(7) 39_665 2_565
O2 Zn1 O1 88.16(8) 40_565 2_565
O3 Zn1 O1 106.19(6) . 2_565
O1 Zn1 O1 147.62(11) . 2_565
O2 Zn1 Zn1 84.09(6) 39_665 39_665
O2 Zn1 Zn1 84.09(6) 40_565 39_665
O3 Zn1 Zn1 180.0 . 39_665
O1 Zn1 Zn1 73.81(6) . 39_665
O1 Zn1 Zn1 73.81(6) 2_565 39_665
C1 O1 Zn1 133.71(18) . .
C1 O2 Zn1 121.39(17) . 39_665
O2 C1 O1 127.0(3) . .
O2 C1 C2 117.1(2) . .
O1 C1 C2 115.9(3) . .
C3 C2 C11 120.9(2) . .
C3 C2 C1 120.1(2) . .
C11 C2 C1 119.0(3) . .
C2 C3 C4 121.0(2) . .
C2 C3 H3A 119.5 . .
C4 C3 H3A 119.5 . .
C5 C4 C3 123.1(2) . .
C5 C4 C9 118.5(2) . .
C3 C4 C9 118.3(3) . .
C4 C5 C6 121.1(3) . .
C4 C5 H5A 119.5 . .
C6 C5 H5A 119.5 . .
C7 C6 C5 121.1(3) . .
C7 C6 H6A 119.5 . .
C5 C6 H6A 119.5 . .
C8 C7 C6 119.3(2) . .
C8 C7 C12 118.7(3) . .
C6 C7 C12 121.8(3) . .
C7 C8 C9 122.2(3) . .
C7 C8 H8A 118.9 . .
C9 C8 H8A 118.9 . .
C10 C9 C8 124.2(2) . .
C10 C9 C4 117.9(2) . .
C8 C9 C4 117.8(3) . .
C11 C10 C9 122.6(2) . .
C11 C10 H10A 118.7 . .
C9 C10 H10A 118.7 . .
C10 C11 C2 119.0(3) . .
C10 C11 H11A 120.5 . .
C2 C11 H11A 120.5 . .
C16 C12 C16 119.7(2) . 9_465
C16 C12 C7 121.4(2) . .
C16 C12 C7 118.9(2) 9_465 .
C12 C16 C12 120.2(2) . 5_564
C12 C16 H16A 119.9 . .
C12 C16 H16A 119.9 5_564 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O2 1.9990(17) 39_665
Zn1 O2 1.9990(17) 40_565
Zn1 O3 2.010(3) .
Zn1 O1 2.0255(15) .
Zn1 O1 2.0255(16) 2_565
Zn1 Zn1 3.0159(9) 39_665
O1 C1 1.258(3) .
O2 C1 1.251(3) .
O2 Zn1 1.9990(17) 39_665
C1 C2 1.504(4) .
C2 C3 1.363(4) .
C2 C11 1.417(3) .
C3 C4 1.395(3) .
C3 H3A 0.9500 .
C4 C5 1.382(4) .
C4 C9 1.450(4) .
C5 C6 1.386(3) .
C5 H5A 0.9500 .
C6 C7 1.377(4) .
C6 H6A 0.9500 .
C7 C8 1.369(5) .
C7 C12 1.489(3) .
C8 C9 1.401(3) .
C8 H8A 0.9500 .
C9 C10 1.399(4) .
C10 C11 1.347(4) .
C10 H10A 0.9500 .
C11 H11A 0.9500 .
C12 C16 1.380(4) .
C12 C16 1.386(4) 9_465
C16 C12 1.386(4) 5_564
C16 H16A 0.9500 .
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 0.202 0.006 0.005 25754 6480 ' '
