Bis(2,2':6',2''-terpyridine-κ^3^<i>N</i>)manganese(II) tetrathionate trihydrate
Freire, Eleonora; Baggio, Sergio; Garland, Maria Teresa; Baggio, Ricardo; Acta Crystallographica Section C 57 (2001) 1403–1404; doi:10.1107/S0108270101016481

data_2012361
_publ_section_title
;
 Bis(2,2':6',2''-terpyridine-\k^3^<i>N</i>)manganese(II) tetrathionate
 trihydrate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1403
_journal_page_last               1404
_journal_paper_doi               10.1107/S0108270101016481
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Mn (C15 H11 N3)2] (S4 O6), 3H2 O1'
_chemical_formula_moiety         'C30 H22 Mn N6 2+, S4 O6 2-, 3H2 O'
_chemical_formula_sum            'C30 H28 Mn N6 O9 S4'
_chemical_formula_weight         799.76
_chemical_name_systematic
;
Bis(2,2':6',2''-Terpyridine-N,N',N'')-manganese(ii) tetrathionate,
trihydrate.
;
_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                 94.05(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.783(3)
_cell_length_b                   18.594(7)
_cell_length_c                   21.556(12)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      7.5
_cell_volume                     3512(3)
_computing_cell_refinement       P3/P4-PC
_computing_data_collection       'P3/P4-PC (Siemens, 1991)'
_computing_data_reduction        'XDISK in SHELXTL/PC (Sheldrick, 1994)'
_computing_molecular_graphics    'XP in SHELXTL/PC'
_computing_publication_material
'CIFTAB (Sheldrick, 1993), PARST (Nardelli, 1983)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .967
_diffrn_measured_fraction_theta_max .967
_diffrn_measurement_device_type  'Siemens R3m'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .058
_diffrn_reflns_av_sigmaI/netI    .067
_diffrn_reflns_limit_h_max       10
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_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6852
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.89
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    .674
_exptl_absorpt_correction_T_max  .92
_exptl_absorpt_correction_T_min  .77
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             1644
_exptl_crystal_size_max          .48
_exptl_crystal_size_mid          .32
_exptl_crystal_size_min          .12
_refine_diff_density_max         .273
_refine_diff_density_min         -.254
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .997
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         6187
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      .999
_refine_ls_R_factor_all          .116
_refine_ls_R_factor_gt           .053
_refine_ls_shift/su_max          <0.01
_refine_ls_shift/su_mean         <0.01
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.050P)^2^+0.672P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          .102
_refine_ls_wR_factor_ref         .124
_reflns_number_gt                3567
_reflns_number_total             6187
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bk1621.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2012361
_cod_database_fobs_code          2012361