#------------------------------------------------------------------------------
#$Date: 2016-02-14 05:40:26 +0100 (dom 14 de feb de 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/90/7209095.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_7209095
loop_
_publ_author_name
'Yu, Hai-Yang'
'Fang, Xin'
'Zhang, Ke-Ke'
'Lin, Mei-Jin'
'Gao, Dan'
'Huang, Ming-Dong'
'Wang, Jun-Dong'
_publ_section_title
;
 Hydrothermal synthesis of benzothiazole--carboxylic cadmium(ii)
 coordination networks: pH-controlled topologies and compositional
 distributions
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              343
_journal_paper_doi               10.1039/c2ce26559a
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C16 H10 Cd N4 O4 S2'
_chemical_formula_sum            'C16 H10 Cd N4 O4 S2'
_chemical_formula_weight         498.80
_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                 94.14(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.655(3)
_cell_length_b                   13.995(3)
_cell_length_c                   13.136(3)
_cell_measurement_reflns_used    3747
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4894
_cell_measurement_theta_min      3.1096
_cell_volume                     2503.8(10)
_computing_cell_refinement       'Crystalclear(Rigaku Inc., 2007)'
_computing_data_collection       'Crystalclear(Rigaku Inc., 2007)'
_computing_data_reduction        'Crystalclear(Rigaku Inc., 2007)'
_computing_molecular_graphics    'ORTEX (P. McArdle, 1995)'
_computing_publication_material  'SHELXL-97-2 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Rigaku Saturn 724 CCD area-detector'
_diffrn_measurement_method       'ω scan'
_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  0.0506
_diffrn_reflns_av_sigmaI/netI    0.0446
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10345
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         3.30
_exptl_absorpt_coefficient_mu    1.061
_exptl_absorpt_correction_T_max  0.9194
_exptl_absorpt_correction_T_min  0.9456
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS; Higashi, 2000'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.2300
_exptl_crystal_size_mid          0.2100
_exptl_crystal_size_min          0.1400
_refine_diff_density_max         1.524
_refine_diff_density_min         -0.845
_refine_diff_density_rms         0.162
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.322
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     130
_refine_ls_number_reflns         2844
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.322
_refine_ls_R_factor_all          0.0781
_refine_ls_R_factor_gt           0.0723
_refine_ls_shift/su_max          4.784
_refine_ls_shift/su_mean         0.389
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0743P)²+11.9358P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1873
_refine_ls_wR_factor_ref         0.1914
_reflns_number_gt                2625
_reflns_number_total             2844
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce26559a.txt
_cod_data_source_block           2
_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.

'_exptl_absorpt_correction_type' value 'Numerical'
changed to 'numerical' 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 
;
_cod_original_cell_volume        2503.9(9)
_cod_original_sg_symbol_Hall     -C2yc
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7209095
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
Cd1 Cd 0.0000 0.49400(4) 0.2500 0.0352(2) Uani 1 2 d S
O1 O -0.1390(4) 0.5503(3) 0.1428(4) 0.0537(12) Uani 1 1 d .
O2 O -0.1059(4) 0.6124(4) 0.2932(4) 0.0564(13) Uani 1 1 d .
N2 N -0.0844(4) 0.4046(4) 0.0047(4) 0.0465(13) Uani 1 1 d .
H2A H -0.1079 0.4528 0.0353 0.056 Uiso 1 1 calc R
H2B H -0.1112 0.3862 -0.0533 0.056 Uiso 1 1 calc R
N1 N 0.0391(4) 0.3813(4) 0.1349(4) 0.0399(12) Uani 1 1 d .
S1 S 0.03979(14) 0.25915(13) -0.01375(12) 0.0467(4) Uani 1 1 d .
C1 C -0.1553(5) 0.6117(5) 0.2082(5) 0.0418(14) Uani 1 1 d .
C2 C -0.2345(5) 0.6843(5) 0.1890(5) 0.0417(14) Uani 1 1 d .
C3 C -0.2452(5) 0.7559(5) 0.2607(5) 0.056(2) Uani 1 1 d .
H3 H -0.2020 0.7585 0.3188 0.067 Uiso 1 1 calc R
C4 C -0.0067(5) 0.3586(4) 0.0468(5) 0.0376(13) Uani 1 1 d .
C5 C 0.1171(5) 0.3187(5) 0.1591(5) 0.0402(13) Uani 1 1 d .
C6 C 0.1805(6) 0.3237(6) 0.2470(5) 0.057(2) Uani 1 1 d .
H6 H 0.1733 0.3712 0.2953 0.068 Uiso 1 1 calc R
C7 C 0.1292(5) 0.2474(4) 0.0872(5) 0.0393(13) Uani 1 1 d .
C8 C 0.2048(4) 0.1795(4) 0.1004(4) 0.0438(14) Uani 1 1 d .
H8 H 0.2136 0.1330 0.0513 0.053 Uiso 1 1 calc R
Q1 C -0.1717(4) 0.0821(4) -0.0189(4) 0.181(6) Uiso 1 1 d R
Q2 C -0.1715(4) 0.0245(4) 0.0794(4) 0.170(7) Uiso 1 1 d R
Q3 C 0.0007(4) -0.0013(4) 0.0003(4) 0.217(13) Uiso 1 2 d SR
Q4 C -0.0017(4) -0.0050(4) 0.1224(4) 0.231(10) Uiso 1 1 d R
Q5 C 0.0007(4) -0.0082(4) 0.2503(4) 0.267(16) Uiso 1 2 d SR
Q6 C -0.0859(4) -0.0021(4) 0.1912(4) 0.255(12) Uiso 1 1 d R
Q7 C -0.0825(4) 0.0091(4) -0.0110(4) 0.261(12) Uiso 1 1 d 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'
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'
Cd Cd -0.8075 1.2024 '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 Cd1 N1 92.2(3) . 2
N1 Cd1 O2 98.8(2) . 2
N1 Cd1 O2 147.83(18) 2 2
N1 Cd1 O2 147.83(18) . .
N1 Cd1 O2 98.8(2) 2 .
O2 Cd1 O2 87.7(3) 2 .
N1 Cd1 O1 113.69(19) . 2
N1 Cd1 O1 92.92(17) 2 2
O2 Cd1 O1 54.98(17) 2 2
O2 Cd1 O1 95.91(19) . 2
N1 Cd1 O1 92.92(17) . .
N1 Cd1 O1 113.69(19) 2 .
O2 Cd1 O1 95.91(19) 2 .
O2 Cd1 O1 54.98(17) . .
O1 Cd1 O1 141.9(2) 2 .
N1 Cd1 C1 109.8(2) . 2
N1 Cd1 C1 120.32(19) 2 2
O2 Cd1 C1 27.65(18) 2 2
O2 Cd1 C1 90.5(2) . 2
O1 Cd1 C1 27.41(17) 2 2
O1 Cd1 C1 119.39(19) . 2
N1 Cd1 C1 120.32(19) . .
N1 Cd1 C1 109.8(2) 2 .
O2 Cd1 C1 90.5(2) 2 .
O2 Cd1 C1 27.65(18) . .
O1 Cd1 C1 119.39(19) 2 .
O1 Cd1 C1 27.41(17) . .
C1 Cd1 C1 105.1(3) 2 .
C1 O1 Cd1 89.7(4) . .
C1 O2 Cd1 94.7(4) . .
C4 N1 C5 110.8(5) . .
C4 N1 Cd1 129.3(4) . .
C5 N1 Cd1 119.7(4) . .
C7 S1 C4 89.2(3) . .
O1 C1 O2 120.2(6) . .
O1 C1 C2 121.1(6) . .
O2 C1 C2 118.7(6) . .
O1 C1 Cd1 62.9(3) . .
O2 C1 Cd1 57.6(3) . .
C2 C1 Cd1 174.4(5) . .
C3 C2 C8 121.4(6) . 3_455
C3 C2 C1 119.1(6) . .
C8 C2 C1 119.6(6) 3_455 .
C2 C3 C6 120.9(6) . 3_455
N1 C4 N2 124.4(6) . .
N1 C4 S1 115.4(5) . .
N2 C4 S1 120.2(5) . .
C6 C5 N1 125.1(6) . .
C6 C5 C7 120.0(6) . .
N1 C5 C7 114.9(6) . .
C5 C6 C3 118.5(6) . 3_545
C8 C7 C5 121.6(6) . .
C8 C7 S1 128.7(5) . .
C5 C7 S1 109.7(5) . .
C7 C8 C2 117.6(5) . 3_545
Q2 Q1 Q7 69.5 . .
Q1 Q2 Q7 57.0 . .
Q1 Q2 Q6 138.0 . .
Q7 Q2 Q6 94.8 . .
Q7 Q3 Q7 178.3(5) . 5
Q7 Q3 Q4 92.4 . .
Q7 Q3 Q4 87.9(6) 5 .
Q7 Q3 Q4 86.7(4) . 5
Q7 Q3 Q4 93.0(8) 5 5
Q4 Q3 Q4 178.5(4) . 5
Q6 Q4 Q3 131.8 . .
Q6 Q4 Q5 50.5 . .
Q3 Q4 Q5 177.7 . .
Q6 Q4 Q7 167.3(3) . 5
Q3 Q4 Q7 35.6(3) . 5
Q5 Q4 Q7 142.2(3) . 5
Q6 Q4 Q7 97.2 . .
Q3 Q4 Q7 34.6 . .
Q5 Q4 Q7 147.6 . .
Q7 Q4 Q7 70.2(3) 5 .
Q6 Q5 Q6 172.8 2 .
Q6 Q5 Q4 58.9(4) 2 2
Q6 Q5 Q4 120.6(4) . 2
Q6 Q5 Q4 121.5(5) 2 .
Q6 Q5 Q4 58.5 . .
Q4 Q5 Q4 176.86(10) 2 .
Q5 Q6 Q4 71.0 . .
Q5 Q6 Q2 159.1 . .
Q4 Q6 Q2 89.7 . .
Q3 Q7 Q1 147.2 . .
Q3 Q7 Q2 130.6 . .
Q1 Q7 Q2 53.5 . .
Q3 Q7 Q4 56.9(3) . 5
Q1 Q7 Q4 117.8(3) . 5
Q2 Q7 Q4 171.3(3) . 5
Q3 Q7 Q4 53.0 . .
Q1 Q7 Q4 119.3 . .
Q2 Q7 Q4 77.7 . .
Q4 Q7 Q4 109.8(3) 5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N1 2.276(5) .
Cd1 N1 2.276(5) 2
Cd1 O2 2.297(5) 2
Cd1 O2 2.297(5) .
Cd1 O1 2.413(5) 2
Cd1 O1 2.413(5) .
Cd1 C1 2.711(6) 2
Cd1 C1 2.711(6) .
O1 C1 1.248(8) .
O2 C1 1.262(8) .
N2 C4 1.327(8) .
N1 C4 1.314(8) .
N1 C5 1.397(8) .
S1 C7 1.744(6) .
S1 C4 1.745(6) .
C1 C2 1.492(9) .
C2 C3 1.390(9) .
C2 C8 1.381(8) 3_455
C3 C6 1.391(9) 3_455
C5 C6 1.394(9) .
C5 C7 1.392(8) .
C6 C3 1.391(9) 3_545
C7 C8 1.404(8) .
C8 C2 1.381(8) 3_545
Q1 Q2 1.5221 .
Q1 Q7 1.5874 .
Q2 Q7 1.7726 .
Q2 Q6 1.8477 .
Q3 Q7 1.1444 .
Q3 Q7 1.120(12) 5
Q3 Q4 1.6075 .
Q3 Q4 1.614(11) 5
Q4 Q6 1.5134 .
Q4 Q5 1.6787 .
Q4 Q7 1.925(12) 5
Q4 Q7 2.0120 .
Q5 Q6 1.350(11) 2
Q5 Q6 1.3696 .
Q5 Q4 1.673(11) 2
Q7 Q4 1.925(12) 5
