Bis[(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')(2-sulfidopyridine <i>N</i>-oxide-κ^2^<i>S</i>,<i>O</i>)copper(II)] tetrathionate trihydrate
Liu, Y.-F; Xia, H.-T; Chen, H.-W; Wang, D.-Q; Acta Crystallographica Section E 62 (2006) m3089–m3091; doi:10.1107/S1600536806043637

data_2210859
_publ_section_title
;
 Bis[(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')(2-sulfidopyridine
 <i>N</i>-oxide-\k^2^<i>S</i>,<i>O</i>)copper(II)] tetrathionate
 trihydrate
;
_journal_coeditor_code           AT2129
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3089
_journal_page_last               m3091
_journal_paper_doi               10.1107/S1600536806043637
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac
'[Cu (C5 H4 N O S) (C12 H8 N2)]2 (S4 O6) , 3H2 O'
_chemical_formula_moiety         '2Cu C17 H12 N3 O S + , S4 O6 2- , 3H2 O'
_chemical_formula_sum            'C34 H30 Cu2 N6 O11 S6'
_chemical_formula_weight         1018.08
_chemical_name_systematic
;
Bis[1-hydroxypyridine-2(1<i>H</i>)-thionato-\k^2^<i>S</i>,<i>O</i>)(1,10-
phenanthroline\k^2^N,N')copper(II) tetrathionate trihydrate
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 114.882(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.449(5)
_cell_length_b                   14.078(3)
_cell_length_c                   11.802(2)
_cell_measurement_reflns_used    2255
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      21.405
_cell_measurement_theta_min      2.792
_cell_volume                     3986.6(13)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART CCD 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  0.0523
_diffrn_reflns_av_sigmaI/netI    0.0603
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10595
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.68
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.448
_exptl_absorpt_correction_T_max  0.7225
_exptl_absorpt_correction_T_min  0.6311
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.696
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2072
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.584
_refine_diff_density_min         -0.375
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         3657
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0823
_refine_ls_R_factor_gt           0.0454
_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^)+(0.0591P)^2^+0.1305P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0962
_refine_ls_wR_factor_ref         0.1166
_reflns_number_gt                2487
_reflns_number_total             3657
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2129.cif
_cod_data_source_block           I
_cod_original_cell_volume        3986.8(13)
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               2210859
_cod_database_fobs_code          2210859