Crystal structure of bis[2,5-bis(pyridin-2-yl)-1,3,4-thiadiazole-κ^2^<i>N</i>^2^,<i>N</i>^3^]bis(thiocyanato-κ<i>S</i>)copper(II)
Laachir, Abdelhakim; Bentiss, Fouad; Guesmi, Salaheddine; Saadi, Mohamed; El Ammari, Lahcen; Acta Crystallographica Section E 72 (2016) 1176–1178; doi:10.1107/S2056989016011713

data_2241784
_publ_section_title
;
 Crystal structure of
 bis[2,5-bis(pyridin-2-yl)-1,3,4-thiadiazole-\k^2^<i>N</i>^2^,<i>N</i>^3^]bis(thiocyanato-\k<i>S</i>)copper(II)
;
_journal_coeditor_code           RZ5192
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1176
_journal_page_last               1178
_journal_paper_doi               10.1107/S2056989016011713
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '[Cu (N C S)2 (C12 H8 N4 S)2]'
_chemical_formula_moiety         'C26 H16 Cu N10 S4'
_chemical_formula_sum            'C26 H16 Cu N10 S4'
_chemical_formula_weight         660.27
_chemical_melting_point          538
_chemical_name_systematic
Bis[2,5-bis(pyridin-2-yl)-1,3,4-thiadiazole-\k^2^<i>N</i>^2^,<i>N</i>^3^]bis(thiocyanato-\k<i>S</i>)copper(II)
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 92.565(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.0205(3)
_cell_length_b                   7.8434(3)
_cell_length_c                   21.3454(9)
_cell_measurement_reflns_used    4089
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30.505
_cell_measurement_theta_min      2.542
_cell_volume                     1341.45(9)
_computing_cell_refinement
;
SAINT (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2009)
;
_computing_data_reduction
;
SAINT (Bruker, 2009)
;
_computing_molecular_graphics
;
ORTEPIII (Burnett & Johnson, 1996) and ORTEP-3 for Windows (Farrugia,
2012)
;
_computing_publication_material
;
Mercury (Macrae <i>et al.</i>, 2008) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker X8 APEX'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0603
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            42199
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.505
_diffrn_reflns_theta_min         2.542
_exptl_absorpt_coefficient_mu    1.165
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_correction_T_min  0.6043
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>, 2015)
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.635
_exptl_crystal_description       block
_exptl_crystal_F_000             670
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.563
_refine_diff_density_min         -0.511
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     187
_refine_ls_number_reflns         4089
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0359
_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^)+(0.0418P)^2^+0.8340P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0871
_refine_ls_wR_factor_ref         0.0972
_reflns_number_gt                3155
_reflns_number_total             4089
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            rz5192sup1.cif
_cod_data_source_block           I
_cod_database_code               2241784
_shelx_hkl_checksum              26727
_shelx_res_checksum              41060
_cod_database_fobs_code 2241784