#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:25:06 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180428 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/97/7209700.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_7209700
loop_
_publ_author_name
'Ding, Bin'
'Yang, Pan'
'Liu, Yuan Yuan'
'Wang, Ying'
'Du, Gui Xiang'
_publ_section_title
;
 Hydrothermal syntheses and characterization of a series of luminescent
 Cd(ii) frameworks with pyridine-based and benzene-based bis-triazole
 ligands
;
_journal_issue                   13
_journal_name_full               CrystEngComm
_journal_page_first              2490
_journal_paper_doi               10.1039/c3ce26998a
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C12 H8 Cd N8 S2'
_chemical_formula_weight         440.78
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_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                93.241(3)
_cell_angle_beta                 102.883(3)
_cell_angle_gamma                94.796(3)
_cell_formula_units_Z            1
_cell_length_a                   5.5829(13)
_cell_length_b                   7.2843(17)
_cell_length_c                   9.482(2)
_cell_measurement_temperature    173(2)
_cell_volume                     373.46(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.0164
_diffrn_reflns_av_sigmaI/netI    0.0248
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2593
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.21
_exptl_absorpt_coefficient_mu    1.752
_exptl_absorpt_correction_T_max  0.7790
_exptl_absorpt_correction_T_min  0.7207
_exptl_crystal_density_diffrn    1.960
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             216
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.873
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     106
_refine_ls_number_reflns         1298
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0251
_refine_ls_R_factor_gt           0.0244
_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)+(0.0460P)²+0.1888P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0671
_refine_ls_wR_factor_ref         0.0676
_reflns_number_gt                1268
_reflns_number_total             1298
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce26998a.txt
_cod_data_source_block           1
_cod_database_code               7209700
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
C1 C 0.4381(5) 0.2806(4) 0.4123(3) 0.0212(6) Uani 1 1 d .
C2 C -0.0570(6) 0.7062(5) 0.0668(4) 0.0308(7) Uani 1 1 d .
H2 H -0.1516 0.7351 -0.0241 0.037 Uiso 1 1 calc R
C3 C 0.2439(6) 0.6889(5) 0.2480(4) 0.0286(7) Uani 1 1 d .
H3 H 0.4030 0.7025 0.3117 0.034 Uiso 1 1 calc R
C4 C 0.3485(5) 0.8811(4) 0.0571(3) 0.0204(6) Uani 1 1 d .
C5 C 0.5327(6) 0.9980(4) 0.1496(3) 0.0241(7) Uani 1 1 d .
H5 H 0.5546 0.9957 0.2517 0.029 Uiso 1 1 calc R
C6 C 0.3150(6) 0.8816(4) -0.0923(3) 0.0240(7) Uani 1 1 d .
H6 H 0.1889 0.8002 -0.1548 0.029 Uiso 1 1 calc R
Cd1 Cd 0.0000 0.5000 0.5000 0.01963(14) Uani 1 2 d S
N1 N 0.6187(5) 0.3608(4) 0.3964(3) 0.0253(6) Uani 1 1 d .
N2 N 0.0492(5) 0.5980(4) 0.2749(3) 0.0244(6) Uani 1 1 d .
N3 N -0.1450(5) 0.6097(4) 0.1588(3) 0.0324(7) Uani 1 1 d .
N4 N 0.1894(5) 0.7606(4) 0.1182(3) 0.0229(5) Uani 1 1 d .
S1 S 0.18409(14) 0.16826(11) 0.43794(9) 0.0261(2) 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'
Cd Cd -0.8075 1.2024 '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'
S S 0.1246 0.1234 '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 C1 S1 179.0(3) . .
N3 C2 N4 111.3(3) . .
N3 C2 H2 124.4 . .
N4 C2 H2 124.4 . .
N2 C3 N4 111.1(3) . .
N2 C3 H3 124.5 . .
N4 C3 H3 124.5 . .
C5 C4 C6 121.0(3) . .
C5 C4 N4 118.9(3) . .
C6 C4 N4 120.1(3) . .
C4 C5 C6 119.7(3) . 2_675
C4 C5 H5 120.2 . .
C6 C5 H5 120.2 2_675 .
C4 C6 C5 119.3(3) . 2_675
C4 C6 H6 120.3 . .
C5 C6 H6 120.3 2_675 .
N1 Cd1 N1 180.0 2_666 1_455
N1 Cd1 N2 88.95(10) 2_666 .
N1 Cd1 N2 91.05(10) 1_455 .
N1 Cd1 N2 91.04(10) 2_666 2_566
N1 Cd1 N2 88.96(10) 1_455 2_566
N2 Cd1 N2 179.999(1) . 2_566
N1 Cd1 S1 92.51(7) 2_666 .
N1 Cd1 S1 87.49(7) 1_455 .
N2 Cd1 S1 89.44(7) . .
N2 Cd1 S1 90.56(7) 2_566 .
N1 Cd1 S1 87.49(7) 2_666 2_566
N1 Cd1 S1 92.51(7) 1_455 2_566
N2 Cd1 S1 90.56(7) . 2_566
N2 Cd1 S1 89.44(7) 2_566 2_566
S1 Cd1 S1 180.000(15) . 2_566
C1 N1 Cd1 147.6(2) . 1_655
C3 N2 N3 107.5(3) . .
C3 N2 Cd1 127.2(2) . .
N3 N2 Cd1 123.4(2) . .
C2 N3 N2 106.4(3) . .
C3 N4 C2 103.7(3) . .
C3 N4 C4 127.3(3) . .
C2 N4 C4 128.7(3) . .
C1 S1 Cd1 90.93(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.167(4) .
C1 S1 1.650(3) .
C2 N3 1.303(5) .
C2 N4 1.369(4) .
C2 H2 0.9500 .
C3 N2 1.307(4) .
C3 N4 1.347(4) .
C3 H3 0.9500 .
C4 C5 1.385(5) .
C4 C6 1.388(4) .
C4 N4 1.432(4) .
C5 C6 1.386(5) 2_675
C5 H5 0.9500 .
C6 C5 1.386(5) 2_675
C6 H6 0.9500 .
Cd1 N1 2.262(3) 2_666
Cd1 N1 2.262(3) 1_455
Cd1 N2 2.354(3) .
Cd1 N2 2.354(3) 2_566
Cd1 S1 2.7868(9) .
Cd1 S1 2.7868(9) 2_566
N1 Cd1 2.262(3) 1_655
N2 N3 1.374(4) .
