Disodium dimanganese(II) trioxalate dihydrate
Xin-Yang Huang; Yu-Ling Wang; Acta Crystallographica Section E 63 (2007) m2577–m2577; doi:10.1107/S1600536807045564

data_2215618
_publ_section_title
;
 Disodium dimanganese(II) trioxalate dihydrate
;
_journal_coeditor_code           NG2327
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2577
_journal_page_last               m2577
_journal_paper_doi               10.1107/S1600536807045564
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Na2 Mn2 (C2 O4)3 (H2 O)2]'
_chemical_formula_moiety         'C6 H4 Mn2 Na2 O14'
_chemical_formula_sum            'C6 H4 Mn2 Na2 O14'
_chemical_formula_weight         455.95
_chemical_name_systematic
;
poly[di-\m~2~-aqua-di-\m~5~-oxalato-\m~4~-oxalato-disodiumdimanganese(II)],
;
_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                 100.416(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.937(2)
_cell_length_b                   15.785(6)
_cell_length_c                   7.167(3)
_cell_measurement_reflns_used    2218
_cell_measurement_temperature    130
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.58
_cell_volume                     660.6(4)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC, 2000)'
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2000)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2000)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, 1997b) and DIAMOND (Brandenburg, 2005)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997b)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      130
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku Mercury70'
_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  0.0220
_diffrn_reflns_av_sigmaI/netI    0.0212
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            5047
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.58
_exptl_absorpt_coefficient_mu    2.058
_exptl_absorpt_correction_T_max  0.821
_exptl_absorpt_correction_T_min  0.684
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku/MSC, 2000)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    2.292
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.483
_refine_diff_density_min         -0.328
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     115
_refine_ls_number_reflns         1514
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0269
_refine_ls_R_factor_gt           0.0238
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0234P)^2^+0.5936P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0520
_refine_ls_wR_factor_ref         0.0536
_reflns_number_gt                1415
_reflns_number_total             1514
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng2327.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2215618
_cod_database_fobs_code          2215618