#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/90/7209094.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_7209094
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_common
Bis(2-amino-1,3-benzothiazole-6-carboxylate)-cadmium(ii)
_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
_cell_angle_alpha                81.28(3)
_cell_angle_beta                 87.91(3)
_cell_angle_gamma                75.48(3)
_cell_formula_units_Z            2
_cell_length_a                   8.4133(17)
_cell_length_b                   9.7073(19)
_cell_length_c                   11.035(2)
_cell_measurement_reflns_used    2970
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4894
_cell_measurement_theta_min      3.0818
_cell_volume                     862.4(3)
_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 0.955
_diffrn_measured_fraction_theta_max 0.955
_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  0.0326
_diffrn_reflns_av_sigmaI/netI    0.0358
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7224
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         3.08
_exptl_absorpt_coefficient_mu    1.541
_exptl_absorpt_correction_T_max  0.9036
_exptl_absorpt_correction_T_min  0.7626
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS; Higashi, 2000'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.921
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             492
_exptl_crystal_size_max          0.3600
_exptl_crystal_size_mid          0.2600
_exptl_crystal_size_min          0.0600
_refine_diff_density_max         1.221
_refine_diff_density_min         -0.635
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.912
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     260
_refine_ls_number_reflns         3799
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.912
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0359
_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)+(0.0684P)²+1.2810P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1004
_refine_ls_wR_factor_ref         0.1033
_reflns_number_gt                3627
_reflns_number_total             3799
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce26559a.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_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_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7209094
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
Cd1 Cd 0.25071(3) 0.47039(2) 0.51039(2) 0.03612(11) Uani 1 1 d .
S2 S 0.57441(11) 0.06021(9) 0.77555(9) 0.0382(2) Uani 1 1 d .
S3 S -0.15478(12) 0.87115(13) 1.05263(10) 0.0514(3) Uani 1 1 d .
N3 N 0.3785(3) 0.2636(3) 0.6321(3) 0.0304(5) Uani 1 1 d .
N4 N 0.5484(4) 0.3433(4) 0.7550(3) 0.0399(7) Uani 1 1 d .
O1 O 0.0236(4) 0.4681(3) 0.6322(3) 0.0476(6) Uani 1 1 d .
N1 N 0.1463(4) 0.7329(4) 1.1070(3) 0.0426(7) Uani 1 1 d .
N2 N 0.0239(6) 0.8871(5) 1.2454(3) 0.0544(9) Uani 1 1 d .
O3 O 0.4118(4) 0.6064(3) 0.5973(3) 0.0465(6) Uani 1 1 d .
O4 O 0.1954(3) 0.7149(3) 0.4837(3) 0.0481(7) Uani 1 1 d .
O2 O 0.2251(3) 0.4057(3) 0.3301(2) 0.0451(6) Uani 1 1 d .
C1 C -0.0733(5) 0.5507(4) 0.6945(3) 0.0364(7) Uani 1 1 d .
C2 C -0.0106(4) 0.6021(4) 0.7997(3) 0.0345(7) Uani 1 1 d .
C3 C 0.1491(4) 0.5400(4) 0.8421(4) 0.0430(8) Uani 1 1 d .
H3 H 0.2166 0.4690 0.8025 0.052 Uiso 1 1 calc R
C4 C 0.2091(5) 0.5820(5) 0.9420(4) 0.0494(10) Uani 1 1 d .
H4 H 0.3163 0.5405 0.9688 0.059 Uiso 1 1 calc R
C5 C 0.1073(4) 0.6868(4) 1.0017(3) 0.0381(7) Uani 1 1 d .
C6 C -0.0534(4) 0.7500(4) 0.9573(3) 0.0373(7) Uani 1 1 d .
C7 C -0.1120(5) 0.7080(4) 0.8573(3) 0.0424(8) Uani 1 1 d .
H7 H -0.2184 0.7505 0.8290 0.051 Uiso 1 1 calc R
C8 C 0.0219(5) 0.8255(4) 1.1439(3) 0.0408(8) Uani 1 1 d .
C10 C 0.3216(4) -0.1370(3) 0.5785(3) 0.0317(7) Uani 1 1 d .
C11 C 0.2203(4) -0.0136(4) 0.5140(3) 0.0334(7) Uani 1 1 d .
H11 H 0.1439 -0.0228 0.4589 0.040 Uiso 1 1 calc R
C12 C 0.2310(4) 0.1229(4) 0.5302(3) 0.0325(7) Uani 1 1 d .
H12 H 0.1618 0.2045 0.4874 0.039 Uiso 1 1 calc R
C13 C 0.3471(4) 0.1351(3) 0.6116(3) 0.0286(6) Uani 1 1 d .
C14 C 0.4442(4) 0.0106(4) 0.6795(3) 0.0320(6) Uani 1 1 d .
C15 C 0.4337(4) -0.1259(4) 0.6644(3) 0.0355(7) Uani 1 1 d .
H15 H 0.4992 -0.2075 0.7099 0.043 Uiso 1 1 calc R
C16 C 0.4932(4) 0.2420(3) 0.7149(3) 0.0314(6) Uani 1 1 d .
C17 C 0.3084(4) 0.7197(4) 0.5528(3) 0.0348(7) Uani 1 1 d .
H1 H 0.635(5) 0.324(5) 0.795(4) 0.038(11) Uiso 1 1 d .
H2 H 0.517(6) 0.421(5) 0.720(4) 0.041(12) Uiso 1 1 d .
H23 H 0.091(7) 0.839(6) 1.306(5) 0.069(17) Uiso 1 1 d .
H24 H -0.062(7) 0.932(6) 1.260(5) 0.066(18) Uiso 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'
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
O2 Cd1 O4 107.50(11) . .
O2 Cd1 N3 105.16(10) . .
O4 Cd1 N3 144.94(10) . .
O2 Cd1 O1 112.48(10) . .
O4 Cd1 O1 92.30(11) . .
N3 Cd1 O1 86.76(11) . .
O2 Cd1 O3 136.90(11) . .
O4 Cd1 O3 55.45(9) . .
N3 Cd1 O3 91.55(9) . .
O1 Cd1 O3 107.81(10) . .
O2 Cd1 C17 126.92(11) . .
O4 Cd1 C17 27.60(10) . .
N3 Cd1 C17 118.25(10) . .
O1 Cd1 C17 99.58(11) . .
O3 Cd1 C17 27.95(10) . .
C14 S2 C16 89.54(16) . .
C6 S3 C8 88.83(18) . .
C16 N3 C13 111.6(3) . .
C16 N3 Cd1 129.7(2) . .
C13 N3 Cd1 118.4(2) . .
C1 O1 Cd1 138.4(3) . .
C8 N1 C5 110.7(3) . .
C17 O3 Cd1 88.0(2) . .
C17 O4 Cd1 95.1(2) . .
C1 O2 Cd1 104.9(2) 2_566 .
O1 C1 O2 121.8(3) . 2_566
O1 C1 C2 120.3(3) . .
O2 C1 C2 118.0(3) 2_566 .
C7 C2 C3 120.0(3) . .
C7 C2 C1 120.2(3) . .
C3 C2 C1 119.8(3) . .
C4 C3 C2 121.2(3) . .
C3 C4 C5 119.2(3) . .
N1 C5 C4 125.7(3) . .
N1 C5 C6 115.1(3) . .
C4 C5 C6 119.1(3) . .
C7 C6 C5 121.3(3) . .
C7 C6 S3 129.4(3) . .
C5 C6 S3 109.1(3) . .
C6 C7 C2 119.2(3) . .
N1 C8 N2 123.7(4) . .
N1 C8 S3 116.1(3) . .
N2 C8 S3 120.2(3) . .
C11 C10 C15 120.3(3) . .
C11 C10 C17 118.6(3) . 1_545
C15 C10 C17 121.1(3) . 1_545
C12 C11 C10 121.4(3) . .
C11 C12 C13 118.7(3) . .
C12 C13 N3 125.2(3) . .
C12 C13 C14 119.5(3) . .
N3 C13 C14 115.3(3) . .
C15 C14 C13 122.1(3) . .
C15 C14 S2 128.9(3) . .
C13 C14 S2 109.0(2) . .
C14 C15 C10 117.9(3) . .
N3 C16 N4 125.7(3) . .
N3 C16 S2 114.6(2) . .
N4 C16 S2 119.7(3) . .
O4 C17 O3 120.9(3) . .
O4 C17 C10 118.6(3) . 1_565
O3 C17 C10 120.4(3) . 1_565
O4 C17 Cd1 57.26(17) . .
O3 C17 Cd1 64.01(18) . .
C10 C17 Cd1 174.0(2) 1_565 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O2 2.209(3) .
Cd1 O4 2.276(3) .
Cd1 N3 2.279(3) .
Cd1 O1 2.298(3) .
Cd1 O3 2.424(3) .
Cd1 C17 2.695(3) .
S2 C14 1.749(3) .
S2 C16 1.760(3) .
S3 C6 1.739(4) .
S3 C8 1.750(4) .
N3 C16 1.309(4) .
N3 C13 1.391(4) .
N4 C16 1.326(4) .
O1 C1 1.256(5) .
N1 C8 1.296(5) .
N1 C5 1.384(4) .
N2 C8 1.350(5) .
O3 C17 1.264(5) .
O4 C17 1.254(4) .
O2 C1 1.267(5) 2_566
C1 O2 1.267(5) 2_566
C1 C2 1.492(4) .
C2 C7 1.381(5) .
C2 C3 1.393(5) .
C3 C4 1.385(5) .
C4 C5 1.389(5) .
C5 C6 1.409(5) .
C6 C7 1.380(5) .
C10 C11 1.394(5) .
C10 C15 1.394(4) .
C10 C17 1.492(4) 1_545
C11 C12 1.388(4) .
C12 C13 1.389(4) .
C13 C14 1.402(5) .
C14 C15 1.385(4) .
C17 C10 1.492(4) 1_565
