Aquabis[2,5-bis(pyridin-2-yl)-1,3,4-thiadiazole-κ^2^<i>N</i>^2^,<i>N</i>^3^](trifluoromethanesulfonato-κ<i>O</i>)copper(II) trifluoromethanesulfonate
Bentiss, Fouad; Outirite, Moha; Lagrenée, Michel; Saadi, Mohamed; El Ammari, Lahcen; Acta Crystallographica Section E 68 (2012) m360–m361; doi:10.1107/S1600536812008732

data_2234267
_publ_section_title
;
 Aquabis[2,5-bis(pyridin-2-yl)-1,3,4-thiadiazole-\k^2^<i>N</i>^2^,<i>N</i>^3^](trifluoromethanesulfonato-\k<i>O</i>)copper(II)
 trifluoromethanesulfonate
;
_journal_coeditor_code           IM2358
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m360
_journal_page_last               m361
_journal_paper_doi               10.1107/S1600536812008732
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac
'[Cu (C F3 O3 S) (C12 H8 N4 S)2 (H2 O)] (C F3 O3 S)'
_chemical_formula_moiety         'C25 H18 Cu F3 N8 O4 S3 +, C F3 O3 S -'
_chemical_formula_sum            'C26 H18 Cu F6 N8 O7 S4'
_chemical_formula_weight         860.26
_chemical_name_systematic
;
Aquabis[2,5-bis(pyridin-2-yl)-1,3,4-thiadiazole-
\k^2^<i>N</i>^2^,<i>N</i>^3^](trifluoromethanesulfonato-\k<i>O</i>)copper(II)
trifluoromethanesulfonate
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                92.111(14)
_cell_angle_beta                 90.823(14)
_cell_angle_gamma                107.352(14)
_cell_formula_units_Z            2
_cell_length_a                   8.469(3)
_cell_length_b                   11.116(3)
_cell_length_c                   18.834(6)
_cell_measurement_reflns_used    4698
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.22
_cell_measurement_theta_min      2.54
_cell_volume                     1690.6(9)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia,1997) and ORTEPIII, (Burnett & Johnson, 1996)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_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  0.0308
_diffrn_reflns_av_sigmaI/netI    0.0467
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12380
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.67
_exptl_absorpt_coefficient_mu    0.983
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8789
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1995)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.690
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular parallelepiped'
_exptl_crystal_F_000             866
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.393
_refine_diff_density_min         -0.408
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         6517
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0406
_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^)+(0.0306P)^2^+2.8618P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0928
_refine_ls_wR_factor_ref         0.0991
_reflns_number_gt                5421
_reflns_number_total             6517
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            im2358.cif
_cod_data_source_block           I
_cod_database_code               2234267
_cod_database_fobs_code          2234267