Bis{μ-2-[bis(pyridin-2-yl)methylidene]hydrazinecarbothioamidato}bis[bromidocopper(II)] methanol disolvate
Kunnath, Roji J.; Sithambaresan, M.; Kurup, M. R. Prathapachandra; Natarajan, Aiswarya; Aravindakshan, A. Ambili; Acta Crystallographica Section E 68 (2012) m346–m347; doi:10.1107/S1600536812005934

data_2233793
_publ_section_title
;
 Bis{\m-2-[bis(pyridin-2-yl)methylidene]hydrazinecarbothioamidato}bis[bromidocopper(II)]
 methanol disolvate
;
_journal_coeditor_code           FJ2511
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m346
_journal_page_last               m347
_journal_paper_doi               10.1107/S1600536812005934
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cu2 Br2 (C12 H10 N5 S)2], 2C H4 O'
_chemical_formula_moiety         'C24 H20 Br2 Cu2 N10 S2, 2(C H4 O)'
_chemical_formula_sum            'C26 H28 Br2 Cu2 N10 O2 S2'
_chemical_formula_weight         863.62
_chemical_name_systematic
;
Bis{\m-2-[bis(pyridin-2-
yl)methylidene]hydrazinecarbothioamidato}bis[bromidocopper(II)] methanol
disolvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                68.341(2)
_cell_angle_beta                 79.127(3)
_cell_angle_gamma                84.913(2)
_cell_formula_units_Z            1
_cell_length_a                   8.3052(7)
_cell_length_b                   9.2120(7)
_cell_length_c                   11.0500(9)
_cell_measurement_reflns_used    7050
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.249
_cell_measurement_theta_min      2.379
_cell_volume                     771.45(11)
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and DIAMOND (Brandenburg, 2010)'
_computing_publication_material  'SHELXL97 and publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker AXS Kappa APEXII CCD diffractometer'
_diffrn_measurement_method       '\w and \f scan'
_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  0.0650
_diffrn_reflns_av_sigmaI/netI    0.0484
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11266
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.38
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.149
_exptl_absorpt_correction_T_max  0.354
_exptl_absorpt_correction_T_min  0.300
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.859
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             430.0
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.463
_refine_diff_density_min         -0.478
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         2688
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0335
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0351P)^2^+0.9038P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0891
_refine_ls_wR_factor_ref         0.0939
_reflns_number_gt                2374
_reflns_number_total             2688
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fj2511.cif
_cod_data_source_block           I
_cod_database_code               2233793
_cod_database_fobs_code          2233793