Synthesis, crystal structure and biological properties of a <i>cis</i>-dichloridobis(diimine)copper(II) complex
Bhat, Satish S.; Revankar, Vidyanand K.; Kumbar, Vijay; Bhat, Kishore; Kawade, Vitthal A.; Acta Crystallographica Section C 74 (2018) –; doi:10.1107/S2053229617018551

data_2020878
_publ_section_title
;
 Synthesis, crystal structure and biological properties of a
 <i>cis</i>-dichloridobis(diimine)copper(II) complex
;
_journal_coeditor_code           FP3044
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229617018551
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          '[Cu Cl2 (C12 H6 N4 S1)2]'
_chemical_formula_moiety         'C24 H12 Cl2 Cu N8 S2'
_chemical_formula_sum            'C24 H12 Cl2 Cu N8 S2'
_chemical_formula_weight         610.98
_chemical_name_systematic
<i>cis</i>-Dichloridobis(1,2,5-thiadiazolo[3,4-<i>f</i>][1,10]phenanthroline-\k^2^<i>N</i>^1^,<i>N</i>^10^)copper(II)
_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'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_cell_angle_alpha                90
_cell_angle_beta                 92.197(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.181(4)
_cell_length_b                   12.168(5)
_cell_length_c                   22.990(10)
_cell_measurement_reflns_used    4383
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.70
_cell_measurement_theta_min      3.00
_cell_volume                     2286.9(18)
_computing_cell_refinement
;
SMART (Bruker, 2014)
;
_computing_data_collection
;
SMART (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      298.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            11562
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.098
_diffrn_reflns_theta_min         1.773
_exptl_absorpt_coefficient_mu    1.406
_exptl_absorpt_correction_T_max  0.8063
_exptl_absorpt_correction_T_min  0.6942
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.775
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1228
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.587
_refine_diff_density_min         -0.602
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     168
_refine_ls_number_reflns         2250
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0426
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0590P)^2^+4.7220P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1116
_refine_ls_wR_factor_ref         0.1162
_reflns_number_gt                1974
_reflns_number_total             2250
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            fp3044sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        2286.8(17)
_cod_database_code               2020878
_shelx_estimated_absorpt_t_min   0.694
_shelx_estimated_absorpt_t_max   0.806
_cod_database_fobs_code 2020878