Crystal structure of bis(azido-κ<i>N</i>)bis[2,5-bis(pyridin-2-yl)-1,3,4-thiadiazole-κ^2^<i>N</i>^2^,<i>N</i>^3^]cobalt(II)
Laachir, Abdelhakim; Bentiss, Fouad; Guesmi, Salaheddine; Saadi, Mohamed; El Ammari, Lahcen; Acta Crystallographica Section E 71 (2015) 452–454; doi:10.1107/S2056989015006544

data_2240560
_publ_section_title
;
 Crystal structure of
 bis(azido-\k<i>N</i>)bis[2,5-bis(pyridin-2-yl)-1,3,4-thiadiazole-\k^2^<i>N</i>^2^,<i>N</i>^3^]cobalt(II)
;
_journal_coeditor_code           RZ5153
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              452
_journal_page_last               454
_journal_paper_doi               10.1107/S2056989015006544
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Co (N3)2 (C12 H8 N4 S)2]'
_chemical_formula_moiety         'C24 H16 Co N14 S2'
_chemical_formula_sum            'C24 H16 Co N14 S2'
_chemical_formula_weight         623.56
_chemical_name_systematic
Bis(azido-\k<i>N</i>)bis[2,5-bis(pyridin-2-yl)-1,3,4-thiadiazole-\k^2^<i>N</i>^2^,<i>N</i>^3^]cobalt(II)
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.910(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.8004(3)
_cell_length_b                   8.2439(3)
_cell_length_c                   20.3222(8)
_cell_measurement_reflns_used    3667
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.57
_cell_measurement_theta_min      2.61
_cell_volume                     1305.15(9)
_computing_cell_refinement
;
SAINT (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2009)
;
_computing_data_reduction
;
SAINT (Bruker, 2009)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
WinGX (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_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  0.0434
_diffrn_reflns_av_sigmaI/netI    0.0287
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            27415
_diffrn_reflns_theta_full        29.57
_diffrn_reflns_theta_max         29.57
_diffrn_reflns_theta_min         2.61
_exptl_absorpt_coefficient_mu    0.863
_exptl_absorpt_correction_T_max  0.7471
_exptl_absorpt_correction_T_min  0.6396
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2009)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             634
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.696
_refine_diff_density_min         -0.262
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     187
_refine_ls_number_reflns         3667
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0346
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0381P)^2^+0.5683P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0800
_refine_ls_wR_factor_ref         0.0884
_reflns_number_gt                2884
_reflns_number_total             3667
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            rz5153sup1.cf
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-P 2ybc '
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_database_code               2240560
_cod_database_fobs_code          2240560