A new aquamanganese(II) oxalate phosphate, Mn(C~2~O~4~)Mn~3~(PO~4~)~2~(H~2~O)~2~
Zheng, Juan; Shen, Yuxia; Song, Tao; Zhang, Aiyun; Acta Crystallographica Section E 65 (2009) i32–; doi:10.1107/S160053680901201X

data_2221794
_publ_section_title
;
 A new aquamanganese(II) oxalate phosphate,
 Mn(C~2~O~4~)Mn~3~(PO~4~)~2~(H~2~O)~2~
;
_journal_coeditor_code           SI2161
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i32
_journal_paper_doi               10.1107/S160053680901201X
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Mn4 (C2 O4) (P O4)2 (H2 O)2]'
_chemical_formula_moiety         'C H2 Mn2 O7 P'
_chemical_formula_sum            'C H2 Mn2 O7 P'
_chemical_formula_weight         266.88
_chemical_name_systematic
;
poly[diaqua-\m-oxalato-di-\m-phosphato-tetramanganese(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                 116.9260(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.2759(2)
_cell_length_b                   6.52200(10)
_cell_length_c                   10.07010(10)
_cell_measurement_reflns_used    2504
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.91
_cell_measurement_theta_min      2.22
_cell_volume                     601.729(17)
_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  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_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  0.0312
_diffrn_reflns_av_sigmaI/netI    0.0298
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5971
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.91
_diffrn_reflns_theta_min         2.22
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.447
_exptl_absorpt_correction_T_max  0.5185
_exptl_absorpt_correction_T_min  0.4552
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.946
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             516
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.470
_refine_diff_density_min         -0.552
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     106
_refine_ls_number_reflns         1653
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0303
_refine_ls_R_factor_gt           0.0257
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0352P)^2^+0.1904P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0624
_refine_ls_wR_factor_ref         0.0650
_reflns_number_gt                1467
_reflns_number_total             1653
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            si2161.cif
_cod_data_source_block           I
_cod_original_cell_volume        601.728(16)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2221794
_cod_database_fobs_code          2221794