#------------------------------------------------------------------------------
#$Date: 2018-01-13 07:42:49 +0200 (Sat, 13 Jan 2018) $
#$Revision: 205154 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/08/2020878.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2020878
loop_
_publ_author_name
'Bhat, Satish S.'
'Revankar, Vidyanand K.'
'Kumbar, Vijay'
'Bhat, Kishore'
'Kawade, Vitthal A.'
_publ_section_title
;
 Synthesis, crystal structure and biological properties of a
 cis-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
cis-Dichloridobis(1,2,5-thiadiazolo[3,4-f][1,10]phenanthroline-κ²N¹,N¹⁰)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 et al.,  2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov et al.,  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/[σ²(Fo²)+(0.0590P)²+4.7220P] where P=(Fo²+2Fc²)/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 > 2σ(I)'
_cod_data_source_file            fp3044sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        2286.8(17)
_cod_database_code               2020878
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.694
_shelx_estimated_absorpt_t_max   0.806
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
Cu Cu1 0.5000 0.57810(5) 0.7500 0.0462(2) Uani d 1
Cl Cl1 0.66036(11) 0.72346(9) 0.80884(4) 0.0685(3) Uani d 1
S S1 0.66218(14) 0.34721(8) 0.45450(4) 0.0648(3) Uani d 1
N N1 0.6788(3) 0.5646(2) 0.69073(10) 0.0417(6) Uani d 1
N N2 0.3942(3) 0.4572(2) 0.68896(12) 0.0530(7) Uani d 1
N N3 0.7753(4) 0.4210(2) 0.49855(11) 0.0518(7) Uani d 1
N N4 0.5045(4) 0.3292(2) 0.49399(13) 0.0588(7) Uani d 1
C C5 0.6413(3) 0.5034(2) 0.64287(12) 0.0362(6) Uani d 1
C C4 0.7471(3) 0.4960(2) 0.59694(12) 0.0372(6) Uani d 1
C C11 0.6915(4) 0.4333(2) 0.54656(12) 0.0400(6) Uani d 1
C C6 0.4837(3) 0.4471(2) 0.64110(13) 0.0391(6) Uani d 1
C C3 0.8977(4) 0.5490(3) 0.60191(13) 0.0454(7) Uani d 1
H H3 0.9707 0.5449 0.5720 0.054 Uiso calc 1
C C7 0.4298(4) 0.3880(2) 0.59198(14) 0.0441(7) Uani d 1
C C12 0.5365(4) 0.3814(2) 0.54411(13) 0.0446(7) Uani d 1
C C1 0.8235(4) 0.6141(3) 0.69432(13) 0.0484(7) Uani d 1
H H1 0.8500 0.6556 0.7273 0.058 Uiso calc 1
C C2 0.9369(4) 0.6071(3) 0.65127(14) 0.0508(8) Uani d 1
H H2 1.0382 0.6414 0.6559 0.061 Uiso calc 1
C C8 0.2742(4) 0.3401(3) 0.5925(2) 0.0632(10) Uani d 1
H H8 0.2323 0.3020 0.5603 0.076 Uiso calc 1
C C10 0.2498(5) 0.4079(3) 0.6886(2) 0.0701(12) Uani d 1
H H10 0.1886 0.4122 0.7218 0.084 Uiso calc 1
C C9 0.1856(4) 0.3503(3) 0.6409(2) 0.0759(13) Uani d 1
H H9 0.0822 0.3188 0.6421 0.091 Uiso calc 1
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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'
S S 0.1246 0.1234 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
Cl1 Cu1 Cl1 2_656 . 92.51(6)
N1 Cu1 Cl1 2_656 . 93.93(8)
N1 Cu1 Cl1 . 2_656 93.93(8)
N1 Cu1 Cl1 . . 92.44(8)
N1 Cu1 Cl1 2_656 2_656 92.44(8)
N1 Cu1 N1 . 2_656 170.78(15)
N1 Cu1 N2 2_656 . 95.62(10)
N1 Cu1 N2 . 2_656 95.62(10)
N1 Cu1 N2 . . 78.11(10)
N1 Cu1 N2 2_656 2_656 78.11(10)
N2 Cu1 Cl1 . . 170.44(7)
N2 Cu1 Cl1 . 2_656 86.76(8)
N2 Cu1 Cl1 2_656 2_656 170.44(7)
N2 Cu1 Cl1 2_656 . 86.76(8)
N2 Cu1 N2 . 2_656 95.52(15)
N3 S1 N4 . . 99.95(14)
C5 N1 Cu1 . . 116.15(19)
C1 N1 Cu1 . . 125.5(2)
C1 N1 C5 . . 118.3(3)
C6 N2 Cu1 . . 111.7(2)
C10 N2 Cu1 . . 129.8(3)
C10 N2 C6 . . 117.7(3)
C11 N3 S1 . . 106.3(2)
C12 N4 S1 . . 106.6(2)
N1 C5 C4 . . 121.6(3)
N1 C5 C6 . . 116.9(2)
C4 C5 C6 . . 121.5(3)
C5 C4 C11 . . 117.1(3)
C3 C4 C5 . . 118.8(3)
C3 C4 C11 . . 124.1(3)
N3 C11 C4 . . 124.6(3)
N3 C11 C12 . . 114.0(3)
C12 C11 C4 . . 121.4(3)
N2 C6 C5 . . 116.1(3)
N2 C6 C7 . . 122.8(3)
C7 C6 C5 . . 121.0(3)
C4 C3 H3 . . 120.4
C2 C3 C4 . . 119.2(3)
C2 C3 H3 . . 120.4
C6 C7 C12 . . 117.9(3)
C6 C7 C8 . . 117.7(3)
C8 C7 C12 . . 124.4(3)
N4 C12 C11 . . 113.1(3)
N4 C12 C7 . . 125.8(3)
C11 C12 C7 . . 121.0(3)
N1 C1 H1 . . 118.4
N1 C1 C2 . . 123.2(3)
C2 C1 H1 . . 118.4
C3 C2 C1 . . 118.9(3)
C3 C2 H2 . . 120.5
C1 C2 H2 . . 120.5
C7 C8 H8 . . 120.5
C9 C8 C7 . . 119.0(4)
C9 C8 H8 . . 120.5
N2 C10 H10 . . 118.5
N2 C10 C9 . . 123.0(4)
C9 C10 H10 . . 118.5
C8 C9 C10 . . 119.7(3)
C8 C9 H9 . . 120.1
C10 C9 H9 . . 120.1
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 Cl1 . 2.5579(14) y
Cu1 Cl1 2_656 2.5579(14) ?
Cu1 N1 . 2.043(2) y
Cu1 N1 2_656 2.043(2) ?
Cu1 N2 . 2.189(3) y
Cu1 N2 2_656 2.189(3) ?
S1 N3 . 1.617(3) ?
S1 N4 . 1.620(4) ?
N1 C5 . 1.354(4) ?
N1 C1 . 1.329(4) ?
N2 C6 . 1.350(4) ?
N2 C10 . 1.324(5) ?
N3 C11 . 1.330(4) ?
N4 C12 . 1.333(4) ?
C5 C4 . 1.394(4) ?
C5 C6 . 1.460(4) ?
C4 C11 . 1.446(4) ?
C4 C3 . 1.391(4) ?
C11 C12 . 1.415(4) ?
C6 C7 . 1.396(4) ?
C3 H3 . 0.9300 ?
C3 C2 . 1.365(4) ?
C7 C12 . 1.433(4) ?
C7 C8 . 1.401(4) ?
C1 H1 . 0.9300 ?
C1 C2 . 1.385(4) ?
C2 H2 . 0.9300 ?
C8 H8 . 0.9300 ?
C8 C9 . 1.356(6) ?
C10 H10 . 0.9300 ?
C10 C9 . 1.387(6) ?
C9 H9 . 0.9300 ?

_cod_database_fobs_code 2020878
