#------------------------------------------------------------------------------
#$Date: 2022-01-28 10:02:25 +0200 (Fri, 28 Jan 2022) $
#$Revision: 272313 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/35/08/4350802.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_4350802
loop_
_publ_author_name
'Zou, Xun-Zhong'
'Zhang, Jing-An'
'Zhang, Li-Jie'
'Liu, Ya-Jie'
'Li, Ning'
'Li, Yu'
'Wei, Shi-Chao'
'Pan, Mei'
_publ_section_title
;
 Crystal structures and biological activities of a symmetrical quinoline
 thioether ligand and its transition metal complexes
;
_journal_name_full               'Inorganic Chemistry Communications'
_journal_page_first              21
_journal_page_last               24
_journal_paper_doi               10.1016/j.inoche.2015.01.029
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C25 H19 Cd Cl2 N3 O10 S2'
_chemical_formula_weight         768.85
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 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                 92.456(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.745(4)
_cell_length_b                   14.512(4)
_cell_length_c                   15.804(5)
_cell_measurement_temperature    293(2)
_cell_volume                     2920.4(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0195
_diffrn_reflns_av_sigmaI/netI    0.0223
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17984
_diffrn_reflns_theta_full        27.07
_diffrn_reflns_theta_max         27.07
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    1.135
_exptl_absorpt_correction_T_max  0.788
_exptl_absorpt_correction_T_min  0.602
_exptl_absorpt_correction_type   semi-empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.749
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.042
_refine_diff_density_min         -0.492
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     383
_refine_ls_number_reflns         6391
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.127
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0411
_refine_ls_shift/su_max          0.256
_refine_ls_shift/su_mean         0.026
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1331
_refine_ls_wR_factor_ref         0.1496
_reflns_number_gt                4986
_reflns_number_total             6391
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            Inorg-Chem-Commun-2015-54-21.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8738 2021-04-28 16:35:53Z antanas 
;
_cod_original_cell_volume        2920.3(15)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4350802
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd Cd 0.74704(2) 0.787191(18) 0.199233(17) 0.04523(13) Uani 1 1 d . . .
Cl1 Cl 1.10716(7) 0.78958(6) 0.01178(6) 0.0491(2) Uani 1 1 d . . .
Cl2 Cl 0.40319(8) 0.51505(7) 0.17362(8) 0.0634(3) Uani 1 1 d . . .
S1 S 0.71133(7) 0.61932(7) 0.13763(7) 0.0543(3) Uani 1 1 d . . .
S2 S 0.78006(7) 0.96590(6) 0.18175(6) 0.0448(2) Uani 1 1 d . . .
O1 O 1.1987(3) 0.7377(4) 0.0316(3) 0.0992(13) Uani 1 1 d . . .
O2 O 1.1094(4) 0.8731(2) 0.0593(3) 0.0979(12) Uani 1 1 d . . .
O3 O 1.1044(3) 0.8140(3) -0.0773(2) 0.0714(8) Uani 1 1 d . . .
O4 O 1.0159(3) 0.7394(2) 0.0299(2) 0.0747(9) Uani 1 1 d . . .
O5 O 0.4568(6) 0.4685(7) 0.1194(5) 0.237(5) Uani 1 1 d . . .
O6 O 0.4750(6) 0.5199(6) 0.2457(4) 0.194(3) Uani 1 1 d . . .
O7 O 0.3756(6) 0.5993(4) 0.1578(6) 0.211(4) Uani 1 1 d . . .
O8 O 0.3209(5) 0.4596(4) 0.1933(6) 0.185(3) Uani 1 1 d . . .
O1W O 0.7478(3) 0.7930(2) 0.3418(2) 0.0712(9) Uani 1 1 d . . .
O2W O 0.5992(4) 0.3543(3) 0.0464(3) 0.1120(14) Uiso 1 1 d . . .
N1 N 0.9097(2) 0.72028(18) 0.20906(19) 0.0398(6) Uani 1 1 d . . .
N2 N 0.7724(2) 0.8075(2) 0.05178(19) 0.0429(6) Uani 1 1 d . . .
N3 N 0.5784(2) 0.8463(2) 0.1832(2) 0.0484(7) Uani 1 1 d . . .
C1 C 0.9282(3) 0.6351(2) 0.1762(2) 0.0391(7) Uani 1 1 d . . .
C2 C 0.9901(3) 0.7684(3) 0.2403(3) 0.0502(9) Uani 1 1 d . . .
H2B H 0.9769 0.8267 0.2619 0.060 Uiso 1 1 calc R . .
C3 C 1.0938(3) 0.7373(3) 0.2429(3) 0.0588(10) Uani 1 1 d . . .
H3B H 1.1478 0.7740 0.2657 0.071 Uiso 1 1 calc R . .
C4 C 1.1141(3) 0.6525(3) 0.2116(3) 0.0571(10) Uani 1 1 d . . .
H4B H 1.1825 0.6302 0.2125 0.069 Uiso 1 1 calc R . .
C5 C 1.0299(3) 0.5978(3) 0.1772(2) 0.0477(8) Uani 1 1 d . . .
C6 C 1.0472(4) 0.5094(3) 0.1426(3) 0.0630(11) Uani 1 1 d . . .
H6B H 1.1143 0.4842 0.1455 0.076 Uiso 1 1 calc R . .
C7 C 0.9674(4) 0.4615(3) 0.1058(3) 0.0719(13) Uani 1 1 d . . .
H7A H 0.9800 0.4048 0.0808 0.086 Uiso 1 1 calc R . .
C8 C 0.8645(4) 0.4974(3) 0.1049(3) 0.0621(11) Uani 1 1 d . . .
H8B H 0.8095 0.4628 0.0808 0.075 Uiso 1 1 calc R . .
C9 C 0.8438(3) 0.5816(2) 0.1386(2) 0.0432(8) Uani 1 1 d . . .
C10 C 0.6890(3) 0.6574(3) 0.0281(3) 0.0632(11) Uani 1 1 d . . .
H10A H 0.7015 0.6052 -0.0085 0.076 Uiso 1 1 calc R . .
H10B H 0.6154 0.6736 0.0202 0.076 Uiso 1 1 calc R . .
C11 C 0.7527(3) 0.7369(3) -0.0021(2) 0.0481(8) Uani 1 1 d . . .
C12 C 0.7854(4) 0.7396(3) -0.0831(3) 0.0618(11) Uani 1 1 d . . .
H12A H 0.7749 0.6890 -0.1186 0.074 Uiso 1 1 calc R . .
C13 C 0.8343(4) 0.8177(4) -0.1126(3) 0.0645(11) Uani 1 1 d . . .
H13A H 0.8551 0.8210 -0.1682 0.077 Uiso 1 1 calc R . .
C14 C 0.8514(3) 0.8902(3) -0.0583(2) 0.0538(9) Uani 1 1 d . . .
H14A H 0.8819 0.9443 -0.0771 0.065 Uiso 1 1 calc R . .
C15 C 0.8232(2) 0.8822(2) 0.0240(2) 0.0420(8) Uani 1 1 d . . .
C16 C 0.8545(3) 0.9567(3) 0.0862(2) 0.0491(8) Uani 1 1 d . . .
H16A H 0.8497 1.0153 0.0568 0.059 Uiso 1 1 calc R . .
H16B H 0.9277 0.9474 0.1033 0.059 Uiso 1 1 calc R . .
C17 C 0.6507(3) 0.9944(2) 0.1419(2) 0.0415(7) Uani 1 1 d . . .
C18 C 0.6350(3) 1.0803(3) 0.1080(2) 0.0540(9) Uani 1 1 d . . .
H18A H 0.6921 1.1194 0.1018 0.065 Uiso 1 1 calc R . .
C19 C 0.5337(4) 1.1101(3) 0.0822(3) 0.0608(10) Uani 1 1 d . . .
H19A H 0.5247 1.1681 0.0580 0.073 Uiso 1 1 calc R . .
C20 C 0.4499(4) 1.0558(3) 0.0922(3) 0.0649(12) Uani 1 1 d . . .
H20A H 0.3834 1.0770 0.0754 0.078 Uiso 1 1 calc R . .
C21 C 0.4614(3) 0.9655(3) 0.1283(2) 0.0502(9) Uani 1 1 d . . .
C22 C 0.3766(3) 0.9056(4) 0.1397(3) 0.0687(12) Uani 1 1 d . . .
H22A H 0.3085 0.9251 0.1258 0.082 Uiso 1 1 calc R . .
C23 C 0.3935(3) 0.8204(4) 0.1705(3) 0.0717(13) Uani 1 1 d . . .
H23A H 0.3375 0.7803 0.1770 0.086 Uiso 1 1 calc R . .
C24 C 0.4960(4) 0.7926(3) 0.1927(3) 0.0663(12) Uani 1 1 d . . .
H24A H 0.5066 0.7339 0.2150 0.080 Uiso 1 1 calc R . .
C25 C 0.5641(3) 0.9330(2) 0.1521(2) 0.0415(7) 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'
Cl Cl 0.1484 0.1585 '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
O1W Cd N1 89.02(12) . .
O1W Cd N3 93.42(12) . .
N1 Cd N3 175.93(11) . .
O1W Cd N2 167.71(12) . .
N1 Cd N2 87.60(10) . .
N3 Cd N2 90.67(10) . .
O1W Cd S2 94.22(8) . .
N1 Cd S2 106.00(7) . .
N3 Cd S2 77.09(8) . .
N2 Cd S2 75.40(8) . .
O1W Cd S1 113.22(8) . .
N1 Cd S1 77.06(7) . .
N3 Cd S1 98.97(8) . .
N2 Cd S1 77.48(8) . .
S2 Cd S1 152.52(3) . .
O4 Cl1 O1 111.1(3) . .
O4 Cl1 O2 109.2(3) . .
O1 Cl1 O2 109.8(3) . .
O4 Cl1 O3 109.7(2) . .
O1 Cl1 O3 109.3(2) . .
O2 Cl1 O3 107.6(2) . .
O7 Cl2 O5 120.5(6) . .
O7 Cl2 O8 113.3(4) . .
O5 Cl2 O8 105.8(6) . .
O7 Cl2 O6 105.5(6) . .
O5 Cl2 O6 102.3(5) . .
O8 Cl2 O6 108.5(5) . .
C9 S1 C10 102.2(2) . .
C9 S1 Cd 97.59(12) . .
C10 S1 Cd 95.02(14) . .
C17 S2 C16 103.31(18) . .
C17 S2 Cd 96.63(11) . .
C16 S2 Cd 96.05(12) . .
C2 N1 C1 118.5(3) . .
C2 N1 Cd 119.2(2) . .
C1 N1 Cd 122.0(2) . .
C11 N2 C15 119.0(3) . .
C11 N2 Cd 119.6(2) . .
C15 N2 Cd 120.3(2) . .
C24 N3 C25 119.4(3) . .
C24 N3 Cd 120.5(3) . .
C25 N3 Cd 119.4(2) . .
N1 C1 C5 121.4(3) . .
N1 C1 C9 120.6(3) . .
C5 C1 C9 118.1(3) . .
N1 C2 C3 124.1(4) . .
N1 C2 H2B 117.9 . .
C3 C2 H2B 117.9 . .
C4 C3 C2 118.5(4) . .
C4 C3 H3B 120.8 . .
C2 C3 H3B 120.8 . .
C3 C4 C5 119.6(4) . .
C3 C4 H4B 120.2 . .
C5 C4 H4B 120.2 . .
C1 C5 C6 120.3(4) . .
C1 C5 C4 117.9(3) . .
C6 C5 C4 121.7(4) . .
C7 C6 C5 120.6(4) . .
C7 C6 H6B 119.7 . .
C5 C6 H6B 119.7 . .
C6 C7 C8 120.0(4) . .
C6 C7 H7A 120.0 . .
C8 C7 H7A 120.0 . .
C9 C8 C7 121.5(4) . .
C9 C8 H8B 119.3 . .
C7 C8 H8B 119.2 . .
C8 C9 C1 119.6(4) . .
C8 C9 S1 118.2(3) . .
C1 C9 S1 122.2(3) . .
C11 C10 S1 118.0(3) . .
C11 C10 H10A 107.8 . .
S1 C10 H10A 107.8 . .
C11 C10 H10B 107.8 . .
S1 C10 H10B 107.8 . .
H10A C10 H10B 107.1 . .
N2 C11 C12 121.0(4) . .
N2 C11 C10 118.1(4) . .
C12 C11 C10 120.8(4) . .
C11 C12 C13 120.0(4) . .
C11 C12 H12A 120.0 . .
C13 C12 H12A 120.0 . .
C14 C13 C12 118.7(4) . .
C14 C13 H13A 120.7 . .
C12 C13 H13A 120.7 . .
C13 C14 C15 119.3(4) . .
C13 C14 H14A 120.3 . .
C15 C14 H14A 120.3 . .
N2 C15 C14 121.8(4) . .
N2 C15 C16 119.0(3) . .
C14 C15 C16 119.2(3) . .
C15 C16 S2 117.5(2) . .
C15 C16 H16A 107.9 . .
S2 C16 H16A 107.9 . .
C15 C16 H16B 107.9 . .
S2 C16 H16B 107.9 . .
H16A C16 H16B 107.2 . .
C18 C17 C25 120.7(3) . .
C18 C17 S2 117.8(3) . .
C25 C17 S2 121.3(3) . .
C17 C18 C19 120.7(4) . .
C17 C18 H18A 119.7 . .
C19 C18 H18A 119.7 . .
C20 C19 C18 120.7(4) . .
C20 C19 H19A 119.6 . .
C18 C19 H19A 119.6 . .
C19 C20 C21 121.0(4) . .
C19 C20 H20A 119.5 . .
C21 C20 H20A 119.5 . .
C22 C21 C20 123.4(4) . .
C22 C21 C25 117.6(4) . .
C20 C21 C25 118.9(4) . .
C23 C22 C21 120.3(4) . .
C23 C22 H22A 119.9 . .
C21 C22 H22A 119.9 . .
C22 C23 C24 119.3(4) . .
C22 C23 H23A 120.3 . .
C24 C23 H23A 120.3 . .
N3 C24 C23 122.7(4) . .
N3 C24 H24A 118.6 . .
C23 C24 H24A 118.6 . .
N3 C25 C17 121.6(3) . .
N3 C25 C21 120.6(3) . .
C17 C25 C21 117.8(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd O1W 2.255(3) .
Cd N1 2.288(3) .
Cd N3 2.318(3) .
Cd N2 2.385(3) .
Cd S2 2.6436(12) .
Cd S1 2.6554(13) .
Cl1 O4 1.412(3) .
Cl1 O1 1.413(4) .
Cl1 O2 1.425(4) .
Cl1 O3 1.450(3) .
Cl2 O7 1.293(6) .
Cl2 O5 1.306(6) .
Cl2 O8 1.368(5) .
Cl2 O6 1.433(6) .
S1 C9 1.775(4) .
S1 C10 1.828(4) .
S2 C17 1.788(4) .
S2 C16 1.823(4) .
N1 C2 1.319(5) .
N1 C1 1.365(4) .
N2 C11 1.349(5) .
N2 C15 1.346(4) .
N3 C24 1.322(5) .
N3 C25 1.360(5) .
C1 C5 1.404(5) .
C1 C9 1.435(5) .
C2 C3 1.395(6) .
C2 H2B 0.9300 .
C3 C4 1.356(6) .
C3 H3B 0.9300 .
C4 C5 1.424(6) .
C4 H4B 0.9300 .
C5 C6 1.415(6) .
C6 C7 1.343(7) .
C6 H6B 0.9300 .
C7 C8 1.411(7) .
C7 H7A 0.9300 .
C8 C9 1.363(5) .
C8 H8B 0.9300 .
C10 C11 1.500(6) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 C12 1.364(6) .
C12 C13 1.384(7) .
C12 H12A 0.9300 .
C13 C14 1.369(6) .
C13 H13A 0.9300 .
C14 C15 1.369(5) .
C14 H14A 0.9300 .
C15 C16 1.502(5) .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C17 C18 1.368(5) .
C17 C25 1.434(5) .
C18 C19 1.405(6) .
C18 H18A 0.9300 .
C19 C20 1.342(7) .
C19 H19A 0.9300 .
C20 C21 1.433(6) .
C20 H20A 0.9300 .
C21 C22 1.405(6) .
C21 C25 1.426(5) .
C22 C23 1.344(8) .
C22 H22A 0.9300 .
C23 C24 1.398(7) .
C23 H23A 0.9300 .
C24 H24A 0.9300 .
