Crystal structures and antimicrobial activities of copper(II) complexes of fluorine-containing thioureido ligands
Liu, Huanhuan; Yang, Wen; Zhou, Weiqun; Xu, Yunlong; Xie, Juan; Li, Mengying; Inorganica Chimica Acta 405 (2013) 387–394; doi:10.1016/j.ica.2013.06.029

data_1513897
_publ_section_title
;
 Crystal structures and antimicrobial activities of copper(II) complexes
 of fluorine-containing thioureido ligands
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              387
_journal_page_last               394
_journal_paper_doi               10.1016/j.ica.2013.06.029
_journal_volume                  405
_journal_year                    2013
_chemical_formula_moiety         'C26 H28 Cu F2 N4 O2 S2'
_chemical_formula_sum            'C26 H28 Cu F2 N4 O2 S2'
_chemical_formula_weight         594.18
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_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                100.237(7)
_cell_angle_beta                 107.28(3)
_cell_angle_gamma                106.761(13)
_cell_formula_units_Z            1
_cell_length_a                   8.346(8)
_cell_length_b                   8.575(7)
_cell_length_c                   10.271(9)
_cell_measurement_reflns_used    2073
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.3
_cell_measurement_theta_min      3.0
_cell_volume                     643.6(10)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0915
_diffrn_reflns_av_sigmaI/netI    0.1960
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5226
_diffrn_reflns_theta_full        24.50
_diffrn_reflns_theta_max         24.50
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    1.058
_exptl_absorpt_correction_T_max  0.8163
_exptl_absorpt_correction_T_min  0.6770
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             307
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.634
_refine_diff_density_min         -0.725
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.917
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     179
_refine_ls_number_reflns         2039
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.917
_refine_ls_R_factor_all          0.1375
_refine_ls_R_factor_gt           0.0698
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1194
_refine_ls_wR_factor_ref         0.1606
_reflns_number_gt                828
_reflns_number_total             2039
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            CuL22.cif.txt
_cod_data_source_block           1
_cod_database_code               1513897