#------------------------------------------------------------------------------
#$Date: 2015-08-08 04:20:25 +0300 (Sat, 08 Aug 2015) $
#$Revision: 153109 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/15/7221590.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_7221590
loop_
_publ_author_name
'Wang, Jingjing'
'Zhang, Jun'
'Jin, Fengyan'
'Luo, Yanping'
'Wang, Shufen'
'Zhang, Zaiyong'
'Wu, Yong'
'Liu, Hongke'
'Lu, Jack Y.'
'Fang, Min'
_publ_section_title
;
 Synthesis of an exceptional water-stable two-fold interpenetrated
 Zn(ii)-paddlewheel metal--organic framework
;
_journal_issue                   31
_journal_name_full               CrystEngComm
_journal_page_first              5906
_journal_paper_doi               10.1039/C5CE01192B
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C38 H24 N2 O8 Si Zn2'
_chemical_formula_weight         795.42
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           131
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4c 2'
_symmetry_space_group_name_H-M   'P 42/m m c'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-03-23 deposited with the CCDC.
2015-06-29 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.9160(12)
_cell_length_b                   13.9160(12)
_cell_length_c                   21.142(4)
_cell_measurement_reflns_used    31404
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      26.1055
_cell_measurement_theta_min      2.4195
_cell_volume                     4094.3(9)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(1)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Apex2 CCD'
_diffrn_measurement_method       'ω 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  0.0466
_diffrn_reflns_av_sigmaI/netI    0.0220
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            29346
_diffrn_reflns_theta_full        26.11
_diffrn_reflns_theta_max         26.11
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    0.624
_exptl_absorpt_correction_T_max  0.940
_exptl_absorpt_correction_T_min  0.861
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    0.645
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cuboid-like
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
;
_refine_diff_density_max         0.561
_refine_diff_density_min         -0.731
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         2287
_refine_ls_number_restraints     93
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0695
_refine_ls_R_factor_gt           0.0628
_refine_ls_shift/su_max          0.039
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0997P)²+11.3582P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1899
_refine_ls_wR_factor_ref         0.1944
_reflns_number_gt                2022
_reflns_number_total             2287
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce01192b2.cif
_cod_data_source_block           a
_cod_depositor_comments
'Adding full bibliography for 7221590--7221591.cif.'
_cod_original_cell_volume        4094.2(9)
_cod_database_code               7221590
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z+1/2'
'y, -x, z+1/2'
'-x, y, -z'
'x, -y, -z'
'y, x, -z+1/2'
'-y, -x, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z-1/2'
'-y, x, -z-1/2'
'x, -y, z'
'-x, y, z'
'-y, -x, z-1/2'
'y, x, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.5000 0.103341(19) 0.0000 0.02406(7) Uani 1 4 d S . .
Si1 Si 0.0000 0.0000 0.2500 0.0275(2) Uani 1 8 d SU . .
N1 N 0.5000 0.24608(14) 0.0000 0.0295(6) Uani 1 4 d SDU . .
C2 C 0.27483(13) 0.0000 0.12193(9) 0.0274(5) Uani 1 2 d SD . .
C5 C 0.11008(14) 0.0000 0.19912(9) 0.0318(5) Uani 1 2 d SDU . .
O1 O 0.39765(9) 0.07929(8) 0.06567(7) 0.0655(4) Uani 1 1 d . . .
C1 C 0.36405(15) 0.0000 0.08132(9) 0.0296(5) Uani 1 2 d S . .
C3 C 0.21576(18) 0.07877(19) 0.12468(14) 0.0380(8) Uani 0.4873(19) 1 d PDU A 1
H3A H 0.2311 0.1349 0.1003 0.046 Uiso 0.4873(19) 1 d PR A 1
C4 C 0.13567(19) 0.07754(19) 0.16307(12) 0.0379(7) Uani 0.4873(19) 1 d PDU A 1
H4A H 0.0951 0.1334 0.1640 0.045 Uiso 0.4873(19) 1 d PR A 1
C4' C 0.16707(18) 0.08283(19) 0.19251(15) 0.0434(8) Uani 0.5127(19) 1 d PDU A 2
H4'A H 0.1489 0.1403 0.2146 0.052 Uiso 0.5127(19) 1 d PR A 2
C3' C 0.2475(2) 0.08386(19) 0.15409(14) 0.0453(8) Uani 0.5127(19) 1 d PDU A 2
H3'A H 0.2851 0.1414 0.1499 0.054 Uiso 0.5127(19) 1 d PR A 2
C8 C 0.5000 0.44759(16) 0.0000 0.0376(8) Uani 1 4 d SD . .
C7 C 0.4142(2) 0.3965(2) 0.0000 0.0352(10) Uani 0.4873(19) 2 d SPDU A 1
H7A H 0.3543 0.4306 0.0000 0.042 Uiso 0.4873(19) 2 d SPR A 1
C6 C 0.4149(2) 0.2966(2) 0.0000 0.0331(10) Uani 0.4873(19) 2 d SPDU A 1
H6A H 0.3551 0.2621 0.0000 0.040 Uiso 0.4873(19) 2 d SPR A 1
C7' C 0.4287(3) 0.3974(2) 0.0318(3) 0.0494(15) Uani 0.2563(9) 1 d PDU . 2
H7'A H 0.3790 0.4316 0.0538 0.059 Uiso 0.2563(9) 1 d PR A 2
C6' C 0.4292(3) 0.2974(2) 0.0310(2) 0.0362(12) Uani 0.2563(9) 1 d PDU . 2
H6'A H 0.3797 0.2629 0.0530 0.043 Uiso 0.2563(9) 1 d PR A 2
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'
Si Si 0.0817 0.0704 '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 Zn1 O1 99.55(3) . 14_655
N1 Zn1 O1 99.55(3) . 10
O1 Zn1 O1 160.90(6) 14_655 10
N1 Zn1 O1 99.55(3) . 5_655
O1 Zn1 O1 87.00(8) 14_655 5_655
O1 Zn1 O1 89.85(8) 10 5_655
N1 Zn1 O1 99.55(3) . .
O1 Zn1 O1 89.85(8) 14_655 .
O1 Zn1 O1 87.00(8) 10 .
O1 Zn1 O1 160.90(6) 5_655 .
N1 Zn1 Zn1 180.0 . 9_655
O1 Zn1 Zn1 80.45(3) 14_655 9_655
O1 Zn1 Zn1 80.45(3) 10 9_655
O1 Zn1 Zn1 80.45(3) 5_655 9_655
O1 Zn1 Zn1 80.45(3) . 9_655
C5 Si1 C5 109.29(6) 2 12_556
C5 Si1 C5 109.84(12) 2 .
C5 Si1 C5 109.29(6) 12_556 .
C5 Si1 C5 109.29(6) 2 11_556
C5 Si1 C5 109.84(12) 12_556 11_556
C5 Si1 C5 109.29(6) . 11_556
C6 N1 C6 118.6(3) 5_655 .
C6 N1 C6' 28.8(2) 5_655 14_655
C6 N1 C6' 110.4(2) . 14_655
C6 N1 C6' 28.8(2) 5_655 5_655
C6 N1 C6' 110.4(2) . 5_655
C6' N1 C6' 56.7(4) 14_655 5_655
C6 N1 C6' 110.4(2) 5_655 10
C6 N1 C6' 28.8(2) . 10
C6' N1 C6' 117.8(3) 14_655 10
C6' N1 C6' 90.9(4) 5_655 10
C6 N1 C6' 110.4(2) 5_655 .
C6 N1 C6' 28.8(2) . .
C6' N1 C6' 90.9(4) 14_655 .
C6' N1 C6' 117.8(3) 5_655 .
C6' N1 C6' 56.7(4) 10 .
C6 N1 Zn1 120.68(14) 5_655 .
C6 N1 Zn1 120.68(14) . .
C6' N1 Zn1 121.11(17) 14_655 .
C6' N1 Zn1 121.11(17) 5_655 .
C6' N1 Zn1 121.11(17) 10 .
C6' N1 Zn1 121.11(17) . .
C3 C2 C3 106.1(3) 13 .
C3 C2 C3' 118.8(2) 13 .
C3 C2 C3' 32.04(17) . .
C3 C2 C3' 32.04(17) 13 13
C3 C2 C3' 118.8(2) . 13
C3' C2 C3' 112.6(3) . 13
C3 C2 C1 121.14(14) 13 .
C3 C2 C1 121.14(14) . .
C3' C2 C1 119.89(13) . .
C3' C2 C1 119.89(13) 13 .
C4 C5 C4 104.1(3) 13 .
C4 C5 C4' 116.4(2) 13 .
C4 C5 C4' 31.94(17) . .
C4 C5 C4' 31.94(17) 13 13
C4 C5 C4' 116.4(2) . 13
C4' C5 C4' 110.1(2) . 13
C4 C5 Si1 122.22(14) 13 .
C4 C5 Si1 122.22(14) . .
C4' C5 Si1 121.24(13) . .
C4' C5 Si1 121.24(13) 13 .
C1 O1 Zn1 126.59(12) . .
O1 C1 O1 125.1(2) 13 .
O1 C1 C2 117.43(10) 13 .
O1 C1 C2 117.43(10) . .
C2 C3 C4 120.0(2) . .
C5 C4 C3 123.2(2) . .
C3' C4' C5 121.6(2) . .
C4' C3' C2 119.7(2) . .
C7' C8 C7' 57.9(4) 10 .
C7' C8 C7' 119.5(4) 10 14_655
C7' C8 C7' 91.4(4) . 14_655
C7' C8 C7' 91.4(4) 10 5_655
C7' C8 C7' 119.5(4) . 5_655
C7' C8 C7' 57.9(4) 14_655 5_655
C7' C8 C7 29.2(2) 10 .
C7' C8 C7 29.2(2) . .
C7' C8 C7 110.9(2) 14_655 .
C7' C8 C7 110.9(2) 5_655 .
C7' C8 C7 110.9(2) 10 5_655
C7' C8 C7 110.9(2) . 5_655
C7' C8 C7 29.2(2) 14_655 5_655
C7' C8 C7 29.2(2) 5_655 5_655
C7 C8 C7 118.4(3) . 5_655
C7' C8 C8 120.23(18) 10 9_665
C7' C8 C8 120.23(18) . 9_665
C7' C8 C8 120.23(18) 14_655 9_665
C7' C8 C8 120.23(18) 5_655 9_665
C7 C8 C8 120.81(15) . 9_665
C7 C8 C8 120.81(15) 5_655 9_665
C8 C7 C6 120.4(3) . .
N1 C6 C7 121.1(3) . .
C7' C7' C8 61.0(2) 10 .
C7' C7' C6' 89.4(3) 10 .
C8 C7' C6' 119.6(4) . .
C7' C7' C6' 46.35(18) 10 10
C8 C7' C6' 91.6(3) . 10
C6' C7' C6' 43.0(3) . 10
C7' C7' C7' 90.000(1) 10 14_655
C8 C7' C7' 44.3(2) . 14_655
C6' C7' C7' 89.7(3) . 14_655
C6' C7' C7' 89.77(19) 10 14_655
C6' C6' N1 61.6(2) 10 .
C6' C6' C7' 90.6(3) 10 .
N1 C6' C7' 121.7(4) . .
C6' C6' C7' 46.35(18) 10 10
N1 C6' C7' 92.8(3) . 10
C7' C6' C7' 44.3(4) . 10
C6' C6' C6' 90.000(1) 10 14_655
N1 C6' C6' 44.57(18) . 14_655
C7' C6' C6' 90.3(3) . 14_655
C7' C6' C6' 90.23(19) 10 14_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N1 1.986(2) .
Zn1 O1 2.0169(13) 14_655
Zn1 O1 2.0169(13) 10
Zn1 O1 2.0169(13) 5_655
Zn1 O1 2.0169(13) .
Zn1 Zn1 2.8762(6) 9_655
Si1 C5 1.8719(19) 2
Si1 C5 1.8719(19) 12_556
Si1 C5 1.8719(19) .
Si1 C5 1.8719(19) 11_556
N1 C6 1.377(3) 5_655
N1 C6 1.377(3) .
N1 C6' 1.382(4) 14_655
N1 C6' 1.382(4) 5_655
N1 C6' 1.382(4) 10
N1 C6' 1.382(4) .
C2 C3 1.371(3) 13
C2 C3 1.371(3) .
C2 C3' 1.403(3) .
C2 C3' 1.403(3) 13
C2 C1 1.510(3) .
C5 C4 1.368(3) 13
C5 C4 1.368(3) .
C5 C4' 1.406(3) .
C5 C4' 1.406(3) 13
O1 C1 1.2432(15) .
C1 O1 1.2432(15) 13
C3 C4 1.379(4) .
C4' C3' 1.383(4) .
C8 C7' 1.387(4) 10
C8 C7' 1.387(4) .
C8 C7' 1.387(4) 14_655
C8 C7' 1.387(4) 5_655
C8 C7 1.390(3) .
C8 C7 1.390(3) 5_655
C8 C8 1.459(5) 9_665
C7 C6 1.390(4) .
C7' C7' 1.343(11) 10
C7' C6' 1.392(4) .
C7' C6' 1.924(6) 10
C7' C7' 1.985(9) 14_655
C6' C6' 1.313(10) 10
C6' C7' 1.924(6) 10
C6' C6' 1.969(9) 14_655
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 -0.023 -0.011 -0.007 2512 915 ' '
