#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:48:34 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180519 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/88/7218855.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_7218855
loop_
_publ_author_name
'Wang, Chih-Chieh'
'Sheu, Gia-Bin'
'Ke, Szu-Yu'
'Shin, Chi-Yang'
'Cheng, Yu-Jen'
'Chen, Yi-Ting'
'Cho, Chia-Hsing'
'Ho, Mei-Lin'
'Chen, Wen-Tin'
'Liao, Ru-Hsio'
'Lee, Gene-Hsiang'
'Sheu, Hwo-Shuenn'
_publ_section_title
;
 A 3D porous supramolecular architecture via π--π assembly of 2D
 metal--organic frameworks (MOFs): structure-versus-luminescence
 reversibility and gas adsorption properties
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              1264
_journal_paper_doi               10.1039/C4CE01849D
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C18 H12 N2 O4 S2 Zn'
_chemical_formula_weight         449.79
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-10-29 deposited with the CCDC.
2014-11-20 downloaded from the CCDC.
;
_cell_angle_alpha                66.363(1)
_cell_angle_beta                 82.283(1)
_cell_angle_gamma                68.217(1)
_cell_formula_units_Z            2
_cell_length_a                   9.6705(5)
_cell_length_b                   11.6246(6)
_cell_length_c                   11.7082(6)
_cell_measurement_temperature    393(2)
_cell_volume                     1119.50(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      393(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0276
_diffrn_reflns_av_sigmaI/netI    0.0314
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12281
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    1.306
_exptl_absorpt_correction_T_max  0.9321
_exptl_absorpt_correction_T_min  0.8164
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.409
_refine_diff_density_min         -0.356
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         4988
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0383
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0705P)²+0.0339P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1070
_refine_ls_wR_factor_ref         0.1135
_reflns_number_gt                4209
_reflns_number_total             4988
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce01849d2.cif
_cod_data_source_block           ht13509
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 7218854--7218856.cif.
;
_cod_original_cell_volume        1119.5(1)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7218855
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 -0.55467(2) 1.20898(2) 1.27940(2) 0.04921(11) Uani 1 1 d .
S1 S -0.76000(9) 0.70255(8) 1.34099(7) 0.0800(2) Uani 1 1 d .
S2 S -0.56721(10) 0.55737(7) 1.32511(6) 0.0814(2) Uani 1 1 d .
O1 O -0.35472(16) 1.09283(16) 1.35112(16) 0.0630(4) Uani 1 1 d .
O2 O -0.3208(2) 1.28101(17) 1.31692(18) 0.0789(5) Uani 1 1 d .
O3 O -0.67421(18) 1.27880(17) 1.39964(17) 0.0693(4) Uani 1 1 d .
O4 O -0.8327(2) 1.3895(2) 1.24294(19) 0.0995(7) Uani 1 1 d .
N1 N -0.62029(19) 1.05376(18) 1.28818(16) 0.0533(4) Uani 1 1 d .
N2 N -0.4765(2) 0.7006(2) 0.90781(18) 0.0594(4) Uani 1 1 d .
C1 C -0.5355(3) 0.9279(2) 1.3535(2) 0.0620(5) Uani 1 1 d .
H1 H -0.4473 0.9139 1.3890 0.074 Uiso 1 1 calc R
C2 C -0.5705(3) 0.8179(2) 1.3713(2) 0.0672(6) Uani 1 1 d .
H2 H -0.5083 0.7321 1.4186 0.081 Uiso 1 1 calc R
C3 C -0.6996(3) 0.8371(2) 1.3180(2) 0.0573(5) Uani 1 1 d .
C4 C -0.7908(3) 0.9671(3) 1.2521(2) 0.0658(6) Uani 1 1 d .
H4 H -0.8800 0.9835 1.2166 0.079 Uiso 1 1 calc R
C5 C -0.7479(3) 1.0719(2) 1.2399(2) 0.0628(6) Uani 1 1 d .
H5 H -0.8104 1.1590 1.1962 0.075 Uiso 1 1 calc R
C6 C -0.6119(3) 0.7438(4) 0.9501(3) 0.1153(15) Uani 1 1 d .
H6 H -0.6880 0.8060 0.8927 0.138 Uiso 1 1 calc R
C7 C -0.6459(3) 0.7016(5) 1.0744(3) 0.1166(14) Uani 1 1 d .
H7 H -0.7436 0.7330 1.0991 0.140 Uiso 1 1 calc R
C8 C -0.5376(3) 0.6146(2) 1.1607(2) 0.0642(6) Uani 1 1 d .
C9 C -0.3987(3) 0.5675(3) 1.1187(2) 0.0837(8) Uani 1 1 d .
H9 H -0.3213 0.5052 1.1748 0.100 Uiso 1 1 calc R
C10 C -0.3725(3) 0.6122(2) 0.9925(2) 0.0757(7) Uani 1 1 d .
H10 H -0.2764 0.5783 0.9658 0.091 Uiso 1 1 calc R
C11 C -0.0871(2) 0.9364(2) 1.48409(18) 0.0494(4) Uani 1 1 d .
H11 H -0.1456 0.8934 1.4732 0.059 Uiso 1 1 calc R
C12 C -0.13312(19) 1.07560(18) 1.43088(17) 0.0441(4) Uani 1 1 d .
C13 C -0.0439(2) 1.13884(19) 1.44720(18) 0.0490(4) Uani 1 1 d .
H13 H -0.0728 1.2318 1.4117 0.059 Uiso 1 1 calc R
C14 C -0.2787(2) 1.1584(2) 1.36010(18) 0.0509(4) Uani 1 1 d .
C15 C -0.8674(3) 1.4011(3) 1.5499(2) 0.0694(6) Uani 1 1 d .
H15 H -0.7777 1.3338 1.5846 0.083 Uiso 1 1 calc R
C16 C -0.9035(2) 1.4340(2) 1.4277(2) 0.0533(5) Uani 1 1 d .
C17 C -1.0369(3) 1.5331(3) 1.3785(2) 0.0697(6) Uani 1 1 d .
H17 H -1.0633 1.5562 1.2966 0.084 Uiso 1 1 calc R
C18 C -0.7986(3) 1.3645(2) 1.3486(2) 0.0615(5) 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'
S S 0.1246 0.1234 '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 109.02(7) . .
O3 Zn1 N2 132.03(7) . 2_477
O1 Zn1 N2 105.38(7) . 2_477
O3 Zn1 N1 106.14(7) . .
O1 Zn1 N1 95.45(7) . .
N2 Zn1 N1 102.72(7) 2_477 .
C3 S1 S2 102.73(8) . .
C8 S2 S1 102.85(10) . .
C14 O1 Zn1 112.69(13) . .
C18 O3 Zn1 108.95(15) . .
C5 N1 C1 117.1(2) . .
C5 N1 Zn1 124.26(15) . .
C1 N1 Zn1 118.47(14) . .
C6 N2 C10 116.1(2) . .
C6 N2 Zn1 117.03(18) . 2_477
C10 N2 Zn1 126.53(16) . 2_477
N1 C1 C2 123.9(2) . .
C1 C2 C3 118.6(2) . .
C2 C3 C4 118.4(2) . .
C2 C3 S1 122.35(19) . .
C4 C3 S1 119.10(17) . .
C5 C4 C3 119.2(2) . .
N1 C5 C4 122.7(2) . .
N2 C6 C7 123.4(3) . .
C8 C7 C6 120.0(3) . .
C7 C8 C9 117.2(2) . .
C7 C8 S2 124.0(2) . .
C9 C8 S2 118.7(2) . .
C8 C9 C10 119.8(3) . .
N2 C10 C9 123.3(2) . .
C13 C11 C12 120.94(18) 2_578 .
C13 C12 C11 118.96(17) . .
C13 C12 C14 119.79(17) . .
C11 C12 C14 121.22(17) . .
C11 C13 C12 120.09(18) 2_578 .
O2 C14 O1 123.25(19) . .
O2 C14 C12 120.91(19) . .
O1 C14 C12 115.82(18) . .
C17 C15 C16 120.9(2) 2_388 .
C17 C16 C15 118.6(2) . .
C17 C16 C18 120.2(2) . .
C15 C16 C18 121.1(2) . .
C16 C17 C15 120.5(2) . 2_388
O4 C18 O3 122.7(2) . .
O4 C18 C16 121.2(2) . .
O3 C18 C16 116.1(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O3 1.9390(16) .
Zn1 O1 1.9637(15) .
Zn1 N2 2.0518(19) 2_477
Zn1 N1 2.0863(17) .
S1 C3 1.777(2) .
S1 S2 2.0449(11) .
S2 C8 1.788(2) .
O1 C14 1.278(3) .
O2 C14 1.224(3) .
O3 C18 1.274(3) .
O4 C18 1.214(3) .
N1 C5 1.337(3) .
N1 C1 1.334(3) .
N2 C6 1.323(3) .
N2 C10 1.317(3) .
N2 Zn1 2.0519(19) 2_477
C1 C2 1.372(3) .
C2 C3 1.374(3) .
C3 C4 1.384(3) .
C4 C5 1.377(3) .
C6 C7 1.373(4) .
C7 C8 1.348(4) .
C8 C9 1.357(4) .
C9 C10 1.377(4) .
C11 C13 1.380(3) 2_578
C11 C12 1.392(3) .
C12 C13 1.396(3) .
C12 C14 1.505(3) .
C13 C11 1.380(3) 2_578
C15 C17 1.388(3) 2_388
C15 C16 1.382(3) .
C16 C17 1.374(3) .
C16 C18 1.510(3) .
C17 C15 1.388(3) 2_388
