Di-μ-sulfato-κ^3^<i>O</i>,<i>O</i>':<i>O</i>'';κ^3^<i>O</i>,<i>O</i>':<i>O</i>''-bis{aqua[2,4,6-tris(2-pyridyl)-1,3,5-triazine-κ^3^<i>N</i>^1^,<i>N</i>^2^,<i>N</i>^6^]manganese(II)} tetrahydrate
M. Enriqueta Díaz de Vivar; Sergio Baggio; María Teresa Garland; Ricardo Baggio; Acta Crystallographica Section E 62 (2006) m141–m143; doi:10.1107/S1600536805041528

data_2207778
_publ_section_title
;Di-\m-sulfato-\k^3^<i>O</i>,<i>O</i>':<i>O</i>'';\k^3^<i>O</i>,<i>O</i>':<i>O</i>''-bis{aqua[2,4,6-tris(2-pyridyl)-1,3,5-triazine-\k^3^<i>N</i>^1^,<i>N</i>^2^,<i>N</i>^6^]manganese(II)}
 tetrahydrate
;
_journal_coeditor_code           HB6305
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m141
_journal_page_last               m143
_journal_paper_doi               10.1107/S1600536805041528
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Mn2 (S O4)2 (C16 H12 N6)2 (H2 O)2], 4H2 O1'
_chemical_formula_moiety         'C36 H28 Mn2 N12 O10 S2, 4H2 O'
_chemical_formula_sum            'C36 H36 Mn2 N12 O14 S2'
_chemical_formula_weight         1034.77
_chemical_name_systematic
;
Di-\m-sulfato-\k^3^O,O':O'';\k^3^O,O':O''-bis{aqua[2,4,6-tris(2-pyridyl)-
1,3,5-triazine-\k^3^N^1^,N^2^,N^6^]manganese(II)} tetrahydrate
;
_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                103.566(3)
_cell_angle_beta                 97.981(3)
_cell_angle_gamma                110.409(3)
_cell_formula_units_Z            1
_cell_length_a                   8.8737(16)
_cell_length_b                   10.5634(19)
_cell_length_c                   12.587(2)
_cell_measurement_reflns_used    1017
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      43.905
_cell_measurement_theta_min      5.048
_cell_volume                     1042.9(3)
_computing_cell_refinement       'SAINT-NT (Bruker, 2000)'
_computing_data_collection       'SMART-NT (Bruker, 2001)'
_computing_data_reduction        SAINT-NT
_computing_molecular_graphics    'XP in SHELXTL/PC (Sheldrick, 1994)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker SMART CCD'
_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  0.058
_diffrn_reflns_av_sigmaI/netI    0.076
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8696
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.72
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.789
_exptl_absorpt_correction_T_max  0.898
_exptl_absorpt_correction_T_min  0.846
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.648
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             530
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.463
_refine_diff_density_min         -0.385
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         4041
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.1056
_refine_ls_R_factor_gt           0.0661
_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.013P)^2^+2.08P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0989
_refine_ls_wR_factor_ref         0.1093
_reflns_number_gt                2775
_reflns_number_total             4041
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6305.cif
_cod_data_source_block           I
_cod_database_code               2207778
_cod_database_fobs_code          2207778