Synthesis, crystal structures and antimicrobial activity of dimeric copper(II) complexes with 2-hydroxyphenyl-ethylidene-dithiocarbazates
Lima, Francielle C.; Silva, Thayná S.; Martins, Carlos H.G.; Gatto, Claudia C.; Inorganica Chimica Acta 483 (2018) 464–472; doi:10.1016/j.ica.2018.08.032

data_1563879
_publ_section_title
;
 Synthesis, crystal structures and antimicrobial activity of dimeric
 copper(II) complexes with 2-hydroxyphenyl-ethylidene-dithiocarbazates
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              464
_journal_page_last               472
_journal_paper_doi               10.1016/j.ica.2018.08.032
_journal_volume                  483
_journal_year                    2018
_chemical_formula_moiety         'C16 H14 Cu N2 O S2'
_chemical_formula_sum            'C16 H14 Cu N2 O S2'
_chemical_formula_weight         377.95
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 98.698(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   31.4068(12)
_cell_length_b                   7.3176(3)
_cell_length_c                   13.4754(5)
_cell_measurement_reflns_used    1289
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      17.8681
_cell_measurement_theta_min      2.6243
_cell_volume                     3061.3(2)
_computing_cell_refinement       'Bruker SAINT V8.18C (Bruker AXS Inc.)'
_computing_data_collection       'Bruker Instrument Service v2011.2.0.0'
_computing_data_reduction        'Bruker SAINT V8.18C (Bruker AXS Inc.)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0773
_diffrn_reflns_av_unetI/netI     0.0886
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14026
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.457
_diffrn_reflns_theta_min         1.312
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.701
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.76
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.640
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1544
_exptl_crystal_size_max          0.214
_exptl_crystal_size_mid          0.104
_exptl_crystal_size_min          0.027
_refine_diff_density_max         0.620
_refine_diff_density_min         -0.452
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     216
_refine_ls_number_reflns         3153
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.1130
_refine_ls_R_factor_gt           0.0486
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0378P)^2^+0.0679P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0886
_refine_ls_wR_factor_ref         0.1104
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1766
_reflns_number_total             3153
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ICA-2018-483-464.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1563879
_shelx_estimated_absorpt_t_min   0.712
_shelx_estimated_absorpt_t_max   0.956
_shelx_res_checksum              51050
_shelx_hkl_checksum              19949