#------------------------------------------------------------------------------
#$Date: 2017-07-11 15:10:40 +0300 (Tue, 11 Jul 2017) $
#$Revision: 198633 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/50/70/4507069.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_4507069
loop_
_publ_author_name
'Qin, Ling'
'Li, Yizhi'
'Guo, Zijian'
'Zheng, Hegen'
_publ_section_title
;
 Structural Diversity and Properties of Six 2D or 3D Metal--Organic
 Frameworks Based on Thiophene-Containing Ligand
;
_journal_issue                   11
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              5783
_journal_paper_doi               10.1021/cg3013014
_journal_volume                  12
_journal_year                    2012
_chemical_formula_moiety         'C28 H18 N2 O5 S Zn'
_chemical_formula_sum            'C28 H18 N2 O5 S Zn'
_chemical_formula_weight         559.87
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 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                 114.878(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.682(3)
_cell_length_b                   19.366(3)
_cell_length_c                   20.733(3)
_cell_measurement_reflns_used    4858
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.323
_cell_measurement_theta_min      2.233
_cell_volume                     7533.6(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0775
_diffrn_reflns_av_sigmaI/netI    0.0810
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            20239
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    0.736
_exptl_absorpt_correction_T_max  0.8549
_exptl_absorpt_correction_T_min  0.8205
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    0.987
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2288
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_platon_squeeze_details
;
;
_refine_diff_density_max         1.098
_refine_diff_density_min         -1.402
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         6584
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0806
_refine_ls_R_factor_gt           0.0574
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0731P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1455
_refine_ls_wR_factor_ref         0.1512
_reflns_number_gt                4194
_reflns_number_total             6584
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg3013014_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 /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_refine_ls_hydrogen_treatment' value 'constra' was replaced with the
value 'constr' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_cell_volume        7533(2)
_cod_original_sg_symbol_Hall     ' -C 2yc'
_cod_original_sg_symbol_H-M      'C2/c  '
_cod_database_code               4507069
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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
C1 C 0.3510(3) 1.0064(3) 0.9584(3) 0.0829(17) Uani 1 1 d .
H1 H 0.3208 1.0087 0.9811 0.099 Uiso 1 1 calc R
C2 C 0.3480(3) 1.0572(2) 0.9118(3) 0.0764(16) Uani 1 1 d .
H2 H 0.3173 1.0943 0.9050 0.092 Uiso 1 1 calc R
C3 C 0.3892(2) 1.05473(19) 0.8750(2) 0.0437(9) Uani 1 1 d .
C4 C 0.4367(2) 1.0013(2) 0.8911(2) 0.0491(10) Uani 1 1 d .
H4 H 0.4675 0.9983 0.8691 0.059 Uiso 1 1 calc R
C5 C 0.4388(2) 0.95225(19) 0.9395(2) 0.0482(10) Uani 1 1 d .
H5 H 0.4717 0.9165 0.9497 0.058 Uiso 1 1 calc R
C6 C 0.3810(2) 1.10416(19) 0.8193(2) 0.0453(10) Uani 1 1 d .
C7 C 0.4243(2) 1.11686(19) 0.7869(2) 0.0440(9) Uani 1 1 d .
H7 H 0.4684 1.0957 0.8000 0.053 Uiso 1 1 calc R
C8 C 0.3964(2) 1.16471(18) 0.7319(2) 0.0433(9) Uani 1 1 d .
H8 H 0.4202 1.1788 0.7048 0.052 Uiso 1 1 calc R
C9 C 0.3315(2) 1.18870(19) 0.72179(19) 0.0446(9) Uani 1 1 d .
C10 C 0.2835(2) 1.23478(19) 0.6676(2) 0.0432(9) Uani 1 1 d .
C11 C 0.2165(3) 1.2491(3) 0.6591(3) 0.0810(16) Uani 1 1 d .
H11 H 0.2006 1.2315 0.6916 0.097 Uiso 1 1 calc R
C12 C 0.1713(3) 1.2889(3) 0.6041(3) 0.0778(16) Uani 1 1 d .
H12 H 0.1249 1.2956 0.5993 0.093 Uiso 1 1 calc R
C13 C 0.2570(2) 1.3067(2) 0.5667(2) 0.0513(10) Uani 1 1 d .
H13 H 0.2723 1.3281 0.5355 0.062 Uiso 1 1 calc R
C14 C 0.3042(2) 1.2662(2) 0.6187(2) 0.0515(10) Uani 1 1 d .
H14 H 0.3499 1.2595 0.6217 0.062 Uiso 1 1 calc R
C15 C 0.4854(2) 0.7850(2) 1.0733(2) 0.0476(10) Uani 1 1 d .
C16 C 0.5340(2) 0.72864(19) 1.1139(2) 0.0468(10) Uani 1 1 d .
C17 C 0.5886(3) 0.7090(3) 1.0988(3) 0.0737(15) Uani 1 1 d .
H17 H 0.5949 0.7310 1.0619 0.088 Uiso 1 1 calc R
C18 C 0.6349(3) 0.6582(3) 1.1353(3) 0.0879(18) Uani 1 1 d .
H18 H 0.6723 0.6458 1.1240 0.105 Uiso 1 1 calc R
C19 C 0.6251(3) 0.6254(2) 1.1895(2) 0.0682(14) Uani 1 1 d .
C20 C 0.5702(2) 0.6436(2) 1.2059(2) 0.0586(12) Uani 1 1 d .
H20 H 0.5636 0.6209 1.2422 0.070 Uiso 1 1 calc R
C21 C 0.5253(2) 0.6948(2) 1.1692(2) 0.0538(11) Uani 1 1 d .
H21 H 0.4883 0.7076 1.1810 0.065 Uiso 1 1 calc R
C22 C 0.7128(3) 0.5422(3) 1.2022(3) 0.0760(16) Uani 1 1 d .
C23 C 0.6862(3) 0.4937(3) 1.1518(3) 0.0877(17) Uani 1 1 d .
H23 H 0.6389 0.4801 1.1364 0.105 Uiso 1 1 calc R
C24 C 0.7278(3) 0.4638(3) 1.1222(3) 0.0722(14) Uani 1 1 d .
H24 H 0.7083 0.4314 1.0861 0.087 Uiso 1 1 calc R
C25 C 0.7982(2) 0.4822(2) 1.1466(2) 0.0531(11) Uani 1 1 d .
C26 C 0.8255(3) 0.5299(2) 1.2012(2) 0.0674(13) Uani 1 1 d .
H26 H 0.8735 0.5417 1.2198 0.081 Uiso 1 1 calc R
C27 C 0.7815(4) 0.5600(3) 1.2278(3) 0.0809(17) Uani 1 1 d .
H27 H 0.7997 0.5928 1.2638 0.097 Uiso 1 1 calc R
C28 C 0.8435(2) 0.4513(2) 1.1141(2) 0.0482(10) Uani 1 1 d .
N1 N 0.39619(18) 0.95345(15) 0.97228(16) 0.0461(8) Uani 1 1 d .
N2 N 0.19046(19) 1.31777(16) 0.55779(17) 0.0500(8) Uani 1 1 d .
O1 O 0.49030(17) 0.81215(16) 1.02190(17) 0.0682(9) Uani 1 1 d .
O2 O 0.43906(15) 0.80375(13) 1.09448(14) 0.0513(7) Uani 1 1 d .
O3 O 0.81382(15) 0.40822(14) 1.06496(14) 0.0524(7) Uani 1 1 d .
O4 O 0.90648(16) 0.46866(15) 1.13439(16) 0.0603(8) Uani 1 1 d .
O5 O 0.66934(16) 0.57322(15) 1.23000(15) 0.063 Uani 1 1 d .
S2 S 0.30417(6) 1.15174(6) 0.78159(6) 0.0559(3) Uani 1 1 d .
Zn1 Zn 0.38038(2) 0.87397(2) 1.02745(2) 0.04087(17) 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
C2 C1 N1 121.8(4) . .
C2 C1 H1 119.1 . .
N1 C1 H1 119.1 . .
C1 C2 C3 121.3(4) . .
C1 C2 H2 119.4 . .
C3 C2 H2 119.4 . .
C4 C3 C2 116.4(4) . .
C4 C3 C6 121.5(4) . .
C2 C3 C6 122.1(4) . .
C3 C4 C5 120.2(4) . .
C3 C4 H4 119.9 . .
C5 C4 H4 119.9 . .
N1 C5 C4 122.8(4) . .
N1 C5 H5 118.6 . .
C4 C5 H5 118.6 . .
C7 C6 C3 129.5(4) . .
C7 C6 S2 110.9(3) . .
C3 C6 S2 119.4(3) . .
C6 C7 C8 113.4(4) . .
C6 C7 H7 123.3 . .
C8 C7 H7 123.3 . .
C9 C8 C7 113.5(3) . .
C9 C8 H8 123.3 . .
C7 C8 H8 123.3 . .
C8 C9 C10 130.0(3) . .
C8 C9 S2 110.6(3) . .
C10 C9 S2 119.3(3) . .
C11 C10 C14 115.3(4) . .
C11 C10 C9 123.8(4) . .
C14 C10 C9 120.8(4) . .
C10 C11 C12 121.9(4) . .
C10 C11 H11 119.1 . .
C12 C11 H11 119.1 . .
N2 C12 C11 122.7(4) . .
N2 C12 H12 118.6 . .
C11 C12 H12 118.6 . .
N2 C13 C14 124.1(4) . .
N2 C13 H13 117.9 . .
C14 C13 H13 117.9 . .
C13 C14 C10 119.4(4) . .
C13 C14 H14 120.3 . .
C10 C14 H14 120.3 . .
O1 C15 O2 122.0(4) . .
O1 C15 C16 121.5(4) . .
O2 C15 C16 116.5(4) . .
C17 C16 C21 117.9(4) . .
C17 C16 C15 120.6(4) . .
C21 C16 C15 121.4(4) . .
C18 C17 C16 122.5(4) . .
C18 C17 H17 118.8 . .
C16 C17 H17 118.8 . .
C17 C18 C19 118.6(4) . .
C17 C18 H18 120.7 . .
C19 C18 H18 120.7 . .
C20 C19 O5 116.4(4) . .
C20 C19 C18 120.5(4) . .
O5 C19 C18 123.1(4) . .
C21 C20 C19 119.8(4) . .
C21 C20 H20 120.1 . .
C19 C20 H20 120.1 . .
C20 C21 C16 120.7(4) . .
C20 C21 H21 119.6 . .
C16 C21 H21 119.6 . .
C27 C22 C23 120.6(5) . .
C27 C22 O5 119.3(6) . .
C23 C22 O5 120.1(6) . .
C22 C23 C24 121.0(5) . .
C22 C23 H23 119.5 . .
C24 C23 H23 119.5 . .
C25 C24 C23 119.5(5) . .
C25 C24 H24 120.2 . .
C23 C24 H24 120.2 . .
C26 C25 C24 118.6(4) . .
C26 C25 C28 121.3(4) . .
C24 C25 C28 120.1(4) . .
C25 C26 C27 120.0(5) . .
C25 C26 H26 120.0 . .
C27 C26 H26 120.0 . .
C22 C27 C26 120.2(5) . .
C22 C27 H27 119.9 . .
C26 C27 H27 119.9 . .
O4 C28 O3 122.7(4) . .
O4 C28 C25 120.7(4) . .
O3 C28 C25 116.5(4) . .
C5 N1 C1 117.4(3) . .
C5 N1 Zn1 125.4(3) . .
C1 N1 Zn1 116.2(3) . .
C12 N2 C13 116.5(4) . .
C12 N2 Zn1 121.8(3) . 4_556
C13 N2 Zn1 121.7(3) . 4_556
C15 O2 Zn1 106.7(2) . .
C28 O3 Zn1 111.2(3) . 3_545
C19 O5 C22 116.1(3) . .
C6 S2 C9 91.72(19) . .
O3 Zn1 O2 106.41(11) 3_455 .
O3 Zn1 N1 105.91(12) 3_455 .
O2 Zn1 N1 136.86(13) . .
O3 Zn1 N2 98.85(13) 3_455 4_546
O2 Zn1 N2 104.23(13) . 4_546
N1 Zn1 N2 98.17(13) . 4_546
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.361(6) .
C1 N1 1.335(5) .
C1 H1 0.9300 .
C2 C3 1.362(6) .
C2 H2 0.9300 .
C3 C4 1.368(5) .
C3 C6 1.454(5) .
C4 C5 1.369(5) .
C4 H4 0.9300 .
C5 N1 1.321(5) .
C5 H5 0.9300 .
C6 C7 1.349(5) .
C6 S2 1.715(4) .
C7 C8 1.392(5) .
C7 H7 0.9300 .
C8 C9 1.351(5) .
C8 H8 0.9300 .
C9 C10 1.451(5) .
C9 S2 1.720(4) .
C10 C11 1.351(6) .
C10 C14 1.394(5) .
C11 C12 1.368(6) .
C11 H11 0.9300 .
C12 N2 1.309(5) .
C12 H12 0.9300 .
C13 N2 1.327(5) .
C13 C14 1.359(5) .
C13 H13 0.9300 .
C14 H14 0.9300 .
C15 O1 1.231(5) .
C15 O2 1.263(5) .
C15 C16 1.483(5) .
C16 C17 1.349(6) .
C16 C21 1.395(5) .
C17 C18 1.359(6) .
C17 H17 0.9300 .
C18 C19 1.377(6) .
C18 H18 0.9300 .
C19 C20 1.361(6) .
C19 O5 1.384(5) .
C20 C21 1.353(5) .
C20 H20 0.9300 .
C21 H21 0.9300 .
C22 C27 1.337(8) .
C22 C23 1.339(8) .
C22 O5 1.391(5) .
C23 C24 1.376(6) .
C23 H23 0.9300 .
C24 C25 1.372(6) .
C24 H24 0.9300 .
C25 C26 1.385(6) .
C25 C28 1.489(6) .
C26 C27 1.376(7) .
C26 H26 0.9300 .
C27 H27 0.9300 .
C28 O4 1.236(5) .
C28 O3 1.259(5) .
N1 Zn1 2.025(3) .
N2 Zn1 2.068(3) 4_556
O2 Zn1 1.958(3) .
O3 Zn1 1.960(3) 3_545
Zn1 O3 1.960(3) 3_455
Zn1 N2 2.068(3) 4_546
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 -0.008 -0.005 -0.004 3526 907 ' '
