Diaquabis(2,5-di-4-pyridyl-1,3,4-thiadiazole-κ<i>N</i>^2^)bis(thiocyanato-κ<i>N</i>)copper(II) dihydrate
Ma, Wei-Wu; Yang, Ming-Hua; Acta Crystallographica Section E 64 (2008) m630–; doi:10.1107/S1600536808008854

data_2218098
_publ_section_title
;Diaquabis(2,5-di-4-pyridyl-1,3,4-thiadiazole-\k<i>N</i>^2^)bis(thiocyanato-\k<i>N</i>)copper(II)
 dihydrate
;
_journal_coeditor_code           DN2330
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m630
_journal_paper_doi               10.1107/S1600536808008854
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Cu (N C S)2 (C12 H8 N4 S)2 (H2 O)2], 2H2 O'
_chemical_formula_moiety         'C26 H20 Cu N10 O2 S4, 2(H2 O)'
_chemical_formula_sum            'C26 H24 Cu N10 O4 S4'
_chemical_formula_weight         732.33
_chemical_name_systematic
;
Diaquabis(2,5-di-4-pyridyl-1,3,4-thiadiazole-\kN^5^)bis(thiocyanato-
\kN)copper(II) dihydrate
;
_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                104.629(2)
_cell_angle_beta                 93.067(2)
_cell_angle_gamma                112.228(2)
_cell_formula_units_Z            1
_cell_length_a                   7.0555(11)
_cell_length_b                   8.3034(13)
_cell_length_c                   14.849(2)
_cell_measurement_reflns_used    2692
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.10
_cell_measurement_theta_min      1.44
_cell_volume                     768.3(2)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics
;
ORTEPIII (Burnett & Johnson, 1996), ORTEP-3 for Windows (Farrugia,
1997) and
PLATON (Spek, 2003)
;
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEXII area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0276
_diffrn_reflns_av_sigmaI/netI    0.0648
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            3905
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.44
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.034
_exptl_absorpt_correction_T_max  0.8277
_exptl_absorpt_correction_T_min  0.7605
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             375
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.441
_refine_diff_density_min         -0.689
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         2692
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0938
_refine_ls_R_factor_gt           0.0608
_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^)+(0.0774P)^2^+0.6059P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1485
_refine_ls_wR_factor_ref         0.1692
_reflns_number_gt                1794
_reflns_number_total             2692
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn2330.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      ' P -1'
_cod_database_code               2218098
_cod_database_fobs_code          2218098