Crystal structures of two decavanadates(V) with pentaaquamanganese(II) pendant groups: (NMe~4~)~2~[V~10~O~28~{Mn(H~2~O)~5~}~2~]·5H~2~O and [NH~3~C(CH~2~OH)~3~]~2~[V~10~O~28~{Mn(H~2~O)~5~}~2~]·2H~2~O
Franco, Maurício P.; Rüdiger, André Luis; Soares, Jaísa F.; Nunes, Giovana G.; Hughes, David L.; Acta Crystallographica Section E 71 (2015) 146–150; doi:10.1107/S2056989014028230

data_2240371
_publ_section_title
;
 Crystal structures of two decavanadates(V) with pentaaquamanganese(II)
 pendant groups: (NMe~4~)~2~[V~10~O~28~{Mn(H~2~O)~5~}~2~]&#x00B7;5H~2~O
 and [NH~3~C(CH~2~OH)~3~]~2~[V~10~O~28~{Mn(H~2~O)~5~}~2~]&#x00B7;2H~2~O
;
_journal_coeditor_code           HB7337
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              146
_journal_page_last               150
_journal_paper_doi               10.1107/S2056989014028230
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '(C4 H12 N)2, [Mn2 V10 O28 (H2 O)10], 5H2 O'
_chemical_formula_moiety         '2(C4 H12 N +), V10 O38 H20 Mn2 2-, 5(H2 O)'
_chemical_formula_structural     (NMe4)2.[Mn(H2O)5-V10O28-Mn(H2O)5].5(H20)
_chemical_formula_sum            'C8 H54 Mn2 N2 O43 V10'
_chemical_formula_weight         1485.81
_chemical_name_systematic
;Bis(tetramethylammonium)
decaaquadi-\m~4~oxido-tetra-\m~3~-oxido-hexadeca-\m~2~-oxido-hexaoxidodimanganesedecavanadate pentahydrate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-I 2y'
_space_group_name_H-M_alt        'I 1 2/m 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 98.626(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.2434(7)
_cell_length_b                   9.6402(5)
_cell_length_c                   17.7628(13)
_cell_measurement_reflns_used    9256
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      3.11
_cell_volume                     2242.1(2)
_computing_cell_refinement
;
SAINT (Bruker, 2010)
;
_computing_data_collection
;
APEX2 (Bruker, 2010)
;
_computing_data_reduction
;
SAINT (Bruker, 2010)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008) and WinGX (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      292(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture/Photon 100 CMOS'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            81983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.356
_diffrn_reflns_theta_min         3.112
_exptl_absorpt_coefficient_mu    2.641
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.562
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2012)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.201
_exptl_crystal_description       prism
_exptl_crystal_F_000             1480
_exptl_crystal_size_max          0.482
_exptl_crystal_size_mid          0.380
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.581
_refine_diff_density_min         -0.343
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     194
_refine_ls_number_reflns         2953
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0222
_refine_ls_R_factor_gt           0.0200
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0329P)^2^+2.2668P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0581
_refine_ls_wR_factor_ref         0.0597
_reflns_number_gt                2752
_reflns_number_total             2953
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb7337sup1.cif
_cod_data_source_block           Compound-A
_cod_depositor_comments
;
 Updating space group information.

 Antanas Vaitkus,
 2018-07-22
;
_cod_original_sg_symbol_H-M      'I 2/m'
_cod_database_code               2240371
_shelx_estimated_absorpt_t_min   0.363
_shelx_estimated_absorpt_t_max   0.693
_shelx_hkl_checksum              33994
_shelx_res_checksum              75977