Crystal structures and biological activities of a symmetrical quinoline thioether ligand and its transition metal complexes
Zou, Xun-Zhong; Zhang, Jing-An; Zhang, Li-Jie; Liu, Ya-Jie; Li, Ning; Li, Yu; Wei, Shi-Chao; Pan, Mei; Inorganic Chemistry Communications 54 (2015) 21–24; doi:10.1016/j.inoche.2015.01.029

data_4350802
_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/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/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