Hydroxonium hydrate tris(2,4,6-triamino-1,3,5-triazin-1-ium) bis[bis(pyridine-2,6-dicarboxylato)manganate(II/III)] hydroxide pyridine-2,6-dicarboxylic acid solvate pentahydrate
Aghabozorg, Hossein; Derikvand, Zohreh; Olmstead, Marilyn M.; Attar Gharamaleki, Jafar; Acta Crystallographica Section C 64 (2008) m372–m374; doi:10.1107/S0108270108032204

data_2016835
_publ_section_title
;
 Hydroxonium hydrate tris(2,4,6-triamino-1,3,5-triazin-1-ium)
 bis[bis(pyridine-2,6-dicarboxylato)manganate(II/III)] hydroxide
 pyridine-2,6-dicarboxylic acid solvate pentahydrate
;
_journal_coeditor_code           GZ3154
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m372
_journal_page_last               m374
_journal_paper_doi               10.1107/S0108270108032204
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac
'(H5 O2) (C3 H7 N6)3 [Mn (C7 H3 N1 O4)2]2 (O H) , C7 H5 N O4 , 5H2 O'
_chemical_formula_moiety
'H5 O2 + , 3C3 H7 N6 + , 2C14 H6 Mn N2 O8 3- , O H - , C7 H5 N O4 , 5H2 O'
_chemical_formula_sum            'C44 H54 Mn2 N23 O28'
_chemical_formula_weight         1462.98
_chemical_name_systematic
;
Hydroxonium hydrate tris(2,4,6-triamino-1,3,5-triazin-1-ium)
bis[bis(pyridine-2,6-dicarboxylato)manganate(II/III)] hydroxide
pyridine-2,6-dicarboxylic acid solvate pentahydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 108.819(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   27.1406(16)
_cell_length_b                   23.1672(13)
_cell_length_c                   9.7838(6)
_cell_measurement_reflns_used    6275
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      31.8
_cell_measurement_theta_min      2.8
_cell_volume                     5822.9(6)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEXII'
_diffrn_measurement_method       \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  0.0273
_diffrn_reflns_av_sigmaI/netI    0.0214
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            32194
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.71
_exptl_absorpt_coefficient_mu    0.545
_exptl_absorpt_correction_T_max  0.958
_exptl_absorpt_correction_T_min  0.754
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.669
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3012
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.560
_refine_diff_density_min         -0.570
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.332
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     484
_refine_ls_number_reflns         6671
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.331
_refine_ls_R_factor_all          0.0819
_refine_ls_R_factor_gt           0.0778
_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^)+92.6062P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1878
_refine_ls_wR_factor_ref         0.1893
_reflns_number_gt                6153
_reflns_number_total             6671
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gz3154.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2016835
_cod_database_fobs_code          2016835