#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:09:40 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179654 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/07/4510763.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_4510763
loop_
_publ_author_name
'Shi, Zhi-Qiang'
'Li, Yi-Zhi'
'Guo, Zi-Jian'
'Zheng, He-Gen'
_publ_section_title
;
 Six New 2D or 3D Metal--Organic Frameworks Based on
 Bithiophene-Containing Ligand and Dicarboxylates: Syntheses, Structures,
 and Properties
;
_journal_issue                   7
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3078
_journal_paper_doi               10.1021/cg400490y
_journal_volume                  13
_journal_year                    2013
_chemical_formula_moiety         'C26 H22 N2 O4 S2 Zn'
_chemical_formula_sum            'C26 H22 N2 O4 S2 Zn'
_chemical_formula_weight         555.95
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 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                 114.325(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.9879(16)
_cell_length_b                   6.2776(8)
_cell_length_c                   19.1040(17)
_cell_measurement_reflns_used    3439
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.18
_cell_measurement_theta_min      3.25
_cell_volume                     1419.3(3)
_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      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0223
_diffrn_reflns_av_sigmaI/netI    0.0250
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7143
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    1.044
_exptl_absorpt_correction_T_max  0.8344
_exptl_absorpt_correction_T_min  0.7448
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             572
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.955
_refine_diff_density_min         -0.505
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     159
_refine_ls_number_reflns         2496
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0369
_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)+(0.0680P)²+1.9900P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1123
_refine_ls_wR_factor_ref         0.1147
_reflns_number_gt                2205
_reflns_number_total             2496
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg400490y_si_002.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               4510763
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -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
O2 O 0.8772(3) 0.5687(5) 0.84283(18) 0.0657(10) Uani 1 1 d .
Zn1 Zn 1.0000 0.61594(7) 0.7500 0.01830(17) Uani 1 2 d S
C6 C 0.7821(3) 0.0726(5) 0.67506(18) 0.0303(7) Uani 1 1 d .
H6 H 0.7671 -0.0415 0.7005 0.036 Uiso 1 1 calc R
C8 C 0.7575(2) 0.2595(5) 0.56105(16) 0.0213(6) Uani 1 1 d .
H8 H 0.7258 0.2742 0.5079 0.026 Uiso 1 1 calc R
S1 S 0.60216(6) -0.27646(12) 0.58944(4) 0.0241(2) Uani 1 1 d .
N1 N 0.8788(2) 0.4020(4) 0.68368(14) 0.0212(5) Uani 1 1 d .
O1 O 0.9931(2) 0.8033(4) 0.82955(12) 0.0299(5) Uani 1 1 d .
C13 C 0.5327(2) -0.4046(5) 0.50219(18) 0.0237(7) Uani 1 1 d .
C10 C 0.6562(2) -0.0848(5) 0.54802(17) 0.0232(6) Uani 1 1 d .
C2 C 0.9445(3) 0.8450(5) 0.93640(16) 0.0213(6) Uani 1 1 d .
H2 H 0.8874 0.7865 0.9523 0.026 Uiso 1 1 calc R
C9 C 0.8303(2) 0.4122(5) 0.60655(17) 0.0220(6) Uani 1 1 d .
H9 H 0.8467 0.5285 0.5828 0.026 Uiso 1 1 calc R
C3 C 1.0619(3) 0.8031(5) 1.00118(17) 0.0238(6) Uani 1 1 d .
H3A H 1.0725 0.6510 1.0103 0.029 Uiso 1 1 calc R
H3B H 1.1197 0.8539 0.9855 0.029 Uiso 1 1 calc R
C4 C 1.0751(3) 0.9145(5) 1.07532(17) 0.0247(7) Uani 1 1 d .
H4A H 1.1506 0.8888 1.1144 0.030 Uiso 1 1 calc R
H4B H 1.0215 0.8550 1.0933 0.030 Uiso 1 1 calc R
C11 C 0.6200(3) -0.1207(5) 0.47114(18) 0.0277(7) Uani 1 1 d .
H11 H 0.6392 -0.0342 0.4388 0.033 Uiso 1 1 calc R
C7 C 0.7314(2) 0.0824(5) 0.59477(17) 0.0221(6) Uani 1 1 d .
C1 C 0.9336(3) 0.7318(5) 0.86334(17) 0.0237(7) Uani 1 1 d .
C12 C 0.5505(3) -0.3021(5) 0.44553(18) 0.0298(7) Uani 1 1 d .
H12 H 0.5198 -0.3473 0.3947 0.036 Uiso 1 1 calc R
C5 C 0.8541(3) 0.2314(5) 0.71614(19) 0.0320(8) Uani 1 1 d .
H5 H 0.8876 0.2202 0.7694 0.038 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'
Zn Zn 0.2839 1.4301 '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'
O O 0.0106 0.0060 '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'
H H 0.0000 0.0000 '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
O1 Zn1 O1 105.93(14) . 2_756
O1 Zn1 N1 127.09(10) . .
O1 Zn1 N1 100.51(10) 2_756 .
O1 Zn1 N1 100.51(10) . 2_756
O1 Zn1 N1 127.08(10) 2_756 2_756
N1 Zn1 N1 98.62(14) . 2_756
C5 C6 C7 119.8(3) . .
C5 C6 H6 120.1 . .
C7 C6 H6 120.1 . .
C9 C8 C7 119.9(3) . .
C9 C8 H8 120.1 . .
C7 C8 H8 120.1 . .
C13 S1 C10 91.81(15) . .
C5 N1 C9 116.8(3) . .
C5 N1 Zn1 120.3(2) . .
C9 N1 Zn1 122.5(2) . .
C1 O1 Zn1 114.4(2) . .
C12 C13 C13 129.3(4) . 3_646
C12 C13 S1 110.7(2) . .
C13 C13 S1 120.0(3) 3_646 .
C11 C10 C7 128.7(3) . .
C11 C10 S1 110.5(2) . .
C7 C10 S1 120.8(2) . .
C1 C2 C4 112.3(2) . 3_777
C1 C2 C3 110.2(2) . .
C4 C2 C3 109.6(3) 3_777 .
C1 C2 H2 108.2 . .
C4 C2 H2 108.2 3_777 .
C3 C2 H2 108.2 . .
N1 C9 C8 123.3(3) . .
N1 C9 H9 118.3 . .
C8 C9 H9 118.3 . .
C4 C3 C2 111.3(2) . .
C4 C3 H3A 109.4 . .
C2 C3 H3A 109.4 . .
C4 C3 H3B 109.4 . .
C2 C3 H3B 109.4 . .
H3A C3 H3B 108.0 . .
C3 C4 C2 111.6(2) . 3_777
C3 C4 H4A 109.3 . .
C2 C4 H4A 109.3 3_777 .
C3 C4 H4B 109.3 . .
C2 C4 H4B 109.3 3_777 .
H4A C4 H4B 108.0 . .
C10 C11 C12 113.3(3) . .
C10 C11 H11 123.4 . .
C12 C11 H11 123.4 . .
C8 C7 C6 116.5(3) . .
C8 C7 C10 121.3(3) . .
C6 C7 C10 122.2(3) . .
O2 C1 O1 122.6(3) . .
O2 C1 C2 120.1(3) . .
O1 C1 C2 117.0(3) . .
C13 C12 C11 113.6(3) . .
C13 C12 H12 123.2 . .
C11 C12 H12 123.2 . .
N1 C5 C6 123.6(3) . .
N1 C5 H5 118.2 . .
C6 C5 H5 118.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O2 C1 1.225(4) .
Zn1 O1 1.953(2) .
Zn1 O1 1.953(2) 2_756
Zn1 N1 2.060(2) .
Zn1 N1 2.060(2) 2_756
C6 C5 1.371(5) .
C6 C7 1.399(4) .
C6 H6 0.9300 .
C8 C9 1.375(4) .
C8 C7 1.395(4) .
C8 H8 0.9300 .
S1 C13 1.732(3) .
S1 C10 1.739(3) .
N1 C5 1.341(4) .
N1 C9 1.344(4) .
O1 C1 1.275(4) .
C13 C12 1.359(5) .
C13 C13 1.450(6) 3_646
C10 C11 1.364(4) .
C10 C7 1.461(4) .
C2 C1 1.520(4) .
C2 C4 1.533(4) 3_777
C2 C3 1.540(4) .
C2 H2 0.9800 .
C9 H9 0.9300 .
C3 C4 1.524(4) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C4 C2 1.533(4) 3_777
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C11 C12 1.409(5) .
C11 H11 0.9300 .
C12 H12 0.9300 .
C5 H5 0.9300 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O1 Zn1 N1 C5 -66.1(3) . .
O1 Zn1 N1 C5 174.6(2) 2_756 .
N1 Zn1 N1 C5 44.1(2) 2_756 .
O1 Zn1 N1 C9 121.2(2) . .
O1 Zn1 N1 C9 1.9(2) 2_756 .
N1 Zn1 N1 C9 -128.5(3) 2_756 .
O1 Zn1 O1 C1 145.8(3) 2_756 .
N1 Zn1 O1 C1 28.8(3) . .
N1 Zn1 O1 C1 -80.5(2) 2_756 .
C10 S1 C13 C12 -0.5(3) . .
C10 S1 C13 C13 179.2(3) . 3_646
C13 S1 C10 C11 0.7(2) . .
C13 S1 C10 C7 -178.1(2) . .
C5 N1 C9 C8 0.6(4) . .
Zn1 N1 C9 C8 173.5(2) . .
C7 C8 C9 N1 -0.3(4) . .
C1 C2 C3 C4 -179.9(3) . .
C4 C2 C3 C4 56.1(3) 3_777 .
C2 C3 C4 C2 -57.2(4) . 3_777
C7 C10 C11 C12 178.0(3) . .
S1 C10 C11 C12 -0.8(4) . .
C9 C8 C7 C6 0.3(4) . .
C9 C8 C7 C10 -178.7(3) . .
C5 C6 C7 C8 -0.5(5) . .
C5 C6 C7 C10 178.5(3) . .
C11 C10 C7 C8 14.1(5) . .
S1 C10 C7 C8 -167.3(2) . .
C11 C10 C7 C6 -164.9(3) . .
S1 C10 C7 C6 13.7(4) . .
Zn1 O1 C1 O2 -6.3(4) . .
Zn1 O1 C1 C2 167.4(2) . .
C4 C2 C1 O2 -132.9(4) 3_777 .
C3 C2 C1 O2 104.6(4) . .
C4 C2 C1 O1 53.2(4) 3_777 .
C3 C2 C1 O1 -69.3(4) . .
C13 C13 C12 C11 -179.5(4) 3_646 .
S1 C13 C12 C11 0.1(4) . .
C10 C11 C12 C13 0.4(4) . .
C9 N1 C5 C6 -0.9(5) . .
Zn1 N1 C5 C6 -173.9(3) . .
C7 C6 C5 N1 0.9(6) . .
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 0.500 -0.028 0.250 188 31 ' '
2 0.500 -0.061 0.750 188 31 ' '
