#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:52:34 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180484 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/53/7215395.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_7215395
loop_
_publ_author_name
'Fu, Shu-Jun'
'Wang, Li'
'Tao, Tao'
'Hu, Bin'
'Huang, Wei'
'You, Xiao-Zeng'
_publ_section_title
;
 Zinc(ii) and cadmium(ii) coordination polymers mediated by rationally
 designed symmetrical/asymmetrical V-shaped heterocyclic aromatic ligands
 exhibiting different supramolecular architectures
;
_journal_issue                   20
_journal_name_full               CrystEngComm
_journal_page_first              6192
_journal_paper_doi               10.1039/c1ce05516j
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         'C24 H18 Cd Cl2 N6 S2'
_chemical_formula_sum            'C24 H18 Cd Cl2 N6 S2'
_chemical_formula_weight         637.86
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 104.4480(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.1844(4)
_cell_length_b                   9.6968(5)
_cell_length_c                   15.7097(8)
_cell_measurement_reflns_used    3080
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      28.056
_cell_measurement_theta_min      2.491
_cell_volume                     1207.33(11)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (BRUKER 2000)'
_computing_data_reduction        'SAINT (BRUKER 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (BRUKER 2000)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0232
_diffrn_reflns_av_sigmaI/netI    0.0288
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5938
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.49
_exptl_absorpt_coefficient_mu    1.326
_exptl_absorpt_correction_T_max  0.8788
_exptl_absorpt_correction_T_min  0.8571
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, BRUKER(2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.755
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             636
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.239
_refine_diff_density_min         -0.305
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.944
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         2121
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.944
_refine_ls_R_factor_all          0.0268
_refine_ls_R_factor_gt           0.0215
_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)+(0.0251P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0473
_refine_ls_wR_factor_ref         0.0490
_reflns_number_gt                1793
_reflns_number_total             2121
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05516j.txt
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7215395
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 1.0000 0.5000 0.0000 0.03151(9) Uani 1 2 d S
C1 C 0.7453(3) 0.2791(2) 0.06924(15) 0.0359(6) Uani 1 1 d .
H1 H 0.6698 0.2824 0.0142 0.043 Uiso 1 1 calc R
C2 C 0.8554(3) 0.2295(2) 0.20731(16) 0.0408(6) Uani 1 1 d .
H2 H 0.8728 0.1946 0.2640 0.049 Uiso 1 1 calc R
C3 C 0.9615(3) 0.3104(2) 0.17574(16) 0.0410(6) Uani 1 1 d .
H3 H 1.0663 0.3407 0.2082 0.049 Uiso 1 1 calc R
C4 C 0.5674(3) 0.1343(2) 0.14180(15) 0.0331(5) Uani 1 1 d .
C5 C 0.4318(3) 0.1985(2) 0.15738(16) 0.0441(6) Uani 1 1 d .
H5 H 0.4230 0.2934 0.1633 0.053 Uiso 1 1 calc R
C6 C 0.3958(3) -0.0510(2) 0.14611(17) 0.0391(6) Uani 1 1 d .
H6 H 0.3595 -0.1421 0.1441 0.047 Uiso 1 1 calc R
C7 C 0.5497(3) -0.0129(2) 0.13406(15) 0.0316(5) Uani 1 1 d .
C8 C 0.6678(3) -0.1140(2) 0.11238(14) 0.0294(5) Uani 1 1 d .
C9 C 0.6352(3) -0.2533(2) 0.11840(17) 0.0416(6) Uani 1 1 d .
H9 H 0.5460 -0.2815 0.1411 0.050 Uiso 1 1 calc R
C10 C 0.7334(3) -0.3496(2) 0.09124(18) 0.0487(7) Uani 1 1 d .
H10 H 0.7059 -0.4421 0.0949 0.058 Uiso 1 1 calc R
C11 C 0.9024(3) -0.1864(2) 0.05776(17) 0.0435(6) Uani 1 1 d .
H11 H 0.9967 -0.1617 0.0382 0.052 Uiso 1 1 calc R
C12 C 0.8093(3) -0.0824(2) 0.08273(18) 0.0442(7) Uani 1 1 d .
H12 H 0.8414 0.0090 0.0797 0.053 Uiso 1 1 calc R
Cl1 Cl 1.27203(8) 0.54370(6) 0.12284(4) 0.03926(15) Uani 1 1 d .
N1 N 0.8925(2) 0.34116(18) 0.08907(13) 0.0358(5) Uani 1 1 d .
N2 N 0.7173(2) 0.20981(17) 0.13872(12) 0.0316(4) Uani 1 1 d .
N3 N 0.8661(2) -0.31908(18) 0.05983(13) 0.0356(5) Uani 1 1 d .
S1 S 0.27856(8) 0.08367(7) 0.16488(5) 0.0530(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'
Cl Cl 0.1484 0.1585 '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
N3 Cd1 N3 180.00(8) 1_565 3_755
N3 Cd1 N1 91.68(6) 1_565 3_765
N3 Cd1 N1 88.32(6) 3_755 3_765
N3 Cd1 N1 88.32(6) 1_565 .
N3 Cd1 N1 91.68(6) 3_755 .
N1 Cd1 N1 180.00(7) 3_765 .
N3 Cd1 Cl1 88.86(5) 1_565 .
N3 Cd1 Cl1 91.14(5) 3_755 .
N1 Cd1 Cl1 87.55(5) 3_765 .
N1 Cd1 Cl1 92.45(5) . .
N3 Cd1 Cl1 91.14(5) 1_565 3_765
N3 Cd1 Cl1 88.86(5) 3_755 3_765
N1 Cd1 Cl1 92.45(5) 3_765 3_765
N1 Cd1 Cl1 87.55(5) . 3_765
Cl1 Cd1 Cl1 180.00(3) . 3_765
N1 C1 N2 111.6(2) . .
N1 C1 H1 124.2 . .
N2 C1 H1 124.2 . .
C3 C2 N2 105.8(2) . .
C3 C2 H2 127.1 . .
N2 C2 H2 127.1 . .
C2 C3 N1 110.3(2) . .
C2 C3 H3 124.8 . .
N1 C3 H3 124.8 . .
C5 C4 C7 113.9(2) . .
C5 C4 N2 121.3(2) . .
C7 C4 N2 124.80(19) . .
C4 C5 S1 111.40(18) . .
C4 C5 H5 124.3 . .
S1 C5 H5 124.3 . .
C7 C6 S1 113.43(18) . .
C7 C6 H6 123.3 . .
S1 C6 H6 123.3 . .
C6 C7 C4 109.42(19) . .
C6 C7 C8 122.04(19) . .
C4 C7 C8 128.47(19) . .
C9 C8 C12 115.5(2) . .
C9 C8 C7 118.95(19) . .
C12 C8 C7 125.6(2) . .
C10 C9 C8 120.4(2) . .
C10 C9 H9 119.8 . .
C8 C9 H9 119.8 . .
N3 C10 C9 124.0(2) . .
N3 C10 H10 118.0 . .
C9 C10 H10 118.0 . .
N3 C11 C12 124.1(2) . .
N3 C11 H11 118.0 . .
C12 C11 H11 118.0 . .
C11 C12 C8 120.1(2) . .
C11 C12 H12 119.9 . .
C8 C12 H12 119.9 . .
C1 N1 C3 105.19(18) . .
C1 N1 Cd1 127.33(16) . .
C3 N1 Cd1 126.95(15) . .
C1 N2 C2 107.13(19) . .
C1 N2 C4 126.8(2) . .
C2 N2 C4 126.06(19) . .
C11 N3 C10 115.7(2) . .
C11 N3 Cd1 125.31(15) . 1_545
C10 N3 Cd1 118.67(15) . 1_545
C6 S1 C5 91.89(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N3 2.3826(17) 1_565
Cd1 N3 2.3826(17) 3_755
Cd1 N1 2.3914(18) 3_765
Cd1 N1 2.3914(18) .
Cd1 Cl1 2.5916(6) .
Cd1 Cl1 2.5916(6) 3_765
C1 N1 1.313(3) .
C1 N2 1.349(3) .
C1 H1 0.9300 .
C2 C3 1.353(3) .
C2 N2 1.366(3) .
C2 H2 0.9300 .
C3 N1 1.370(3) .
C3 H3 0.9300 .
C4 C5 1.347(3) .
C4 C7 1.437(3) .
C4 N2 1.440(3) .
C5 S1 1.703(2) .
C5 H5 0.9300 .
C6 C7 1.370(3) .
C6 S1 1.689(2) .
C6 H6 0.9300 .
C7 C8 1.475(3) .
C8 C9 1.385(3) .
C8 C12 1.385(3) .
C9 C10 1.368(3) .
C9 H9 0.9300 .
C10 N3 1.334(3) .
C10 H10 0.9300 .
C11 N3 1.322(3) .
C11 C12 1.379(3) .
C11 H11 0.9300 .
C12 H12 0.9300 .
N3 Cd1 2.3826(17) 1_545
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
N2 C2 C3 N1 -0.1(3) . .
C7 C4 C5 S1 0.9(3) . .
N2 C4 C5 S1 -175.83(17) . .
S1 C6 C7 C4 0.5(3) . .
S1 C6 C7 C8 -176.85(18) . .
C5 C4 C7 C6 -0.9(3) . .
N2 C4 C7 C6 175.7(2) . .
C5 C4 C7 C8 176.2(2) . .
N2 C4 C7 C8 -7.2(4) . .
C6 C7 C8 C9 -10.7(4) . .
C4 C7 C8 C9 172.5(2) . .
C6 C7 C8 C12 166.8(2) . .
C4 C7 C8 C12 -10.0(4) . .
C12 C8 C9 C10 -3.7(4) . .
C7 C8 C9 C10 174.1(2) . .
C8 C9 C10 N3 1.6(4) . .
N3 C11 C12 C8 0.1(4) . .
C9 C8 C12 C11 2.9(4) . .
C7 C8 C12 C11 -174.7(2) . .
N2 C1 N1 C3 -0.3(2) . .
N2 C1 N1 Cd1 -172.29(13) . .
C2 C3 N1 C1 0.2(3) . .
C2 C3 N1 Cd1 172.27(15) . .
N3 Cd1 N1 C1 87.40(18) 1_565 .
N3 Cd1 N1 C1 -92.60(18) 3_755 .
N1 Cd1 N1 C1 24(100) 3_765 .
Cl1 Cd1 N1 C1 176.18(18) . .
Cl1 Cd1 N1 C1 -3.82(18) 3_765 .
N3 Cd1 N1 C3 -82.96(18) 1_565 .
N3 Cd1 N1 C3 97.04(18) 3_755 .
N1 Cd1 N1 C3 -146(100) 3_765 .
Cl1 Cd1 N1 C3 5.83(18) . .
Cl1 Cd1 N1 C3 -174.17(18) 3_765 .
N1 C1 N2 C2 0.2(3) . .
N1 C1 N2 C4 177.64(19) . .
C3 C2 N2 C1 -0.1(2) . .
C3 C2 N2 C4 -177.52(19) . .
C5 C4 N2 C1 -83.3(3) . .
C7 C4 N2 C1 100.4(3) . .
C5 C4 N2 C2 93.6(3) . .
C7 C4 N2 C2 -82.7(3) . .
C12 C11 N3 C10 -2.3(4) . .
C12 C11 N3 Cd1 171.4(2) . 1_545
C9 C10 N3 C11 1.5(4) . .
C9 C10 N3 Cd1 -172.7(2) . 1_545
C7 C6 S1 C5 0.0(2) . .
C4 C5 S1 C6 -0.5(2) . .
