Piperazinediium bis(pyridine-2,6-dicarboxylato)manganate(II) hexahydrate
Aghabozorg, Hossein; Ghasemikhah, Pouya; Soleimannejad, Janet; Ghadermazi, Mohammad; Attar Gharamaleki, Jafar; Acta Crystallographica Section E 62 (2006) m2266–m2268; doi:10.1107/S1600536806032521

data_2210292
_publ_section_title
;
 Piperazinediium bis(pyridine-2,6-dicarboxylato)manganate(II)
 hexahydrate
;
_journal_coeditor_code           HK2106
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2266
_journal_page_last               m2268
_journal_paper_doi               10.1107/S1600536806032521
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '(C4 H12 N2) [Mn (C7 H3 N1 O4)2] , 6H2 O'
_chemical_formula_moiety         'C4 H12 N2 2+ , C14 H6 Mn N2 O8 2- , 6H2 O'
_chemical_formula_sum            'C18 H30 Mn N4 O14'
_chemical_formula_weight         581.40
_chemical_name_systematic
;
Piperazinediium bis(pyridine-2,6-dicarboxylato)manganate(II) hexahydrate
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.553(3)
_cell_length_b                   8.4219(19)
_cell_length_c                   22.215(5)
_cell_measurement_reflns_used    17671
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.63
_cell_measurement_theta_min      2.50
_cell_volume                     2535.7(10)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT-Plus (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1998)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 100
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker SMART 1000'
_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  0.0398
_diffrn_reflns_av_sigmaI/netI    0.0291
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            20178
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         1.83
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.596
_exptl_absorpt_correction_T_max  0.8653
_exptl_absorpt_correction_T_min  0.8140
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1212
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.569
_refine_diff_density_min         -0.337
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.936
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     168
_refine_ls_number_reflns         2902
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.936
_refine_ls_R_factor_all          0.0643
_refine_ls_R_factor_gt           0.0404
_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^)+(0.0874P)^2^+0.3048P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1162
_refine_ls_wR_factor_ref         0.1305
_reflns_number_gt                2003
_reflns_number_total             2902
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2106.cif
_cod_data_source_block           I
_cod_database_code               2210292
_cod_database_fobs_code          2210292