Decaaquadioxobis[μ~3~-<i>N</i>-(phosphonomethyl)iminodiacetato]dimanganesedivanadium dihydrate
Cunha-Silva, Luis; Shi, Fa-Nian; Klinowski, Jacek; Trindade, Tito; Rocha, João; Almeida Paz, Filipe A.; Acta Crystallographica Section E 63 (2007) m372–m375; doi:10.1107/S1600536806054675

data_2212170
_publ_section_title
;Decaaquadioxobis[\m~3~-<i>N</i>-(phosphonomethyl)iminodiacetato]dimanganesedivanadium
 dihydrate
;
_journal_coeditor_code           GK2046
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m372
_journal_page_last               m375
_journal_paper_doi               10.1107/S1600536806054675
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Mn2 V2 (C5 H6 N O7 P)2 O2 (H2 O)10], 2H2 O'
_chemical_formula_moiety         'C10 H32 Mn2 N2 O26 P2 V2, 2(H2 O)'
_chemical_formula_sum            'C10 H36 Mn2 N2 O28 P2 V2'
_chemical_formula_weight         906.11
_chemical_name_systematic
;decaaquadioxobis[\m~3~-N-(phosphonomethyl)iminodiacetato]dimanganesedivanadium
dihydrate,
[Mn~2~V~2~(C~5~H~6~NO~7~P)~2~O~2~(H~2~O)~10~].2H~2~O
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 110.52(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.096(2)
_cell_length_b                   14.934(3)
_cell_length_c                   10.848(2)
_cell_measurement_reflns_used    9712
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_cell_volume                     1531.8(6)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius 1998)'
_computing_data_reduction
;
SCALEPACK and DENZO (Otwinowski & Minor, 1997)
;
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXTL (Bruker 2001)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1994)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'Thin-slice \w and \f'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0589
_diffrn_reflns_av_sigmaI/netI    0.0434
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            17432
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.62
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.612
_exptl_absorpt_correction_T_max  0.8685
_exptl_absorpt_correction_T_min  0.7940
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1995)'
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.965
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.050
_refine_diff_density_min         -0.951
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     233
_refine_ls_number_reflns         3502
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0396
_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^)+(0.0517P)^2^+3.2528P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1015
_refine_ls_wR_factor_ref         0.1100
_reflns_number_gt                2880
_reflns_number_total             3502
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gk2046.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2212170
_cod_database_fobs_code          2212170