Bis[2-(2-hydroxyethyl)pyridinium] μ-decavanadato-bis[pentaaquamanganate(II)] tetrahydrate
Klištincová, Lenka; Rakovský, Erik; Schwendt, Peter; Acta Crystallographica Section C 65 (2009) m97–m99; doi:10.1107/S0108270109001917

data_2016947
_publ_section_title
;
 Bis[2-(2-hydroxyethyl)pyridinium]
 \m-decavanadato-bis[pentaaquamanganate(II)] tetrahydrate
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m97
_journal_page_last               m99
_journal_paper_doi               10.1107/S0108270109001917
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '(C7 H10 N O)2 [Mn2 V10 O28 (H2 O)10], 4H2 O'
_chemical_formula_moiety         '2(C7 H10 N O), V10 Mn2 H20 O38, 4(H2 O)'
_chemical_formula_sum            'C14 H48 Mn2 N2 O44 V10'
_chemical_formula_weight         1567.82
_chemical_name_systematic
;
Bis[2-(2-hydroxyethyl)pyridinium] \m-decavanadato-bis[pentaaquamanganate(II)]
tetrahydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                78.3429(11)
_cell_angle_beta                 74.6559(11)
_cell_angle_gamma                66.0748(10)
_cell_formula_units_Z            1
_cell_length_a                   9.58016(9)
_cell_length_b                   11.33329(13)
_cell_length_c                   12.07540(17)
_cell_measurement_reflns_used    16843
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.3198
_cell_measurement_theta_min      3.2235
_cell_volume                     1149.02(3)
_computing_cell_refinement
;
CrysAlisPro (Oxford Diffraction Ltd, 2008)
;
_computing_data_collection
;
CrysAlisPro (Oxford Diffraction Ltd, 2008)
;
_computing_data_reduction
;
CrysAlisPro (Oxford Diffraction Ltd, 2008)
;
_computing_molecular_graphics
;
DIAMOND  (Brandenburg, 2008) and PLATON (Spek, 2003)
;
_computing_publication_material  'publCIF (Westrip, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'DIRDIF2008 (Beurskens <i>et al.</i>, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.4340
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.909
_diffrn_measurement_device_type
;
Goniometer Xcalibur, detector: Ruby (Gemini R)
;
_diffrn_measurement_method       '\w and \p scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0141
_diffrn_reflns_av_sigmaI/netI    0.0259
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            23048
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         28.3198
_diffrn_reflns_theta_min         3.2235
_exptl_absorpt_coefficient_mu    2.563
_exptl_absorpt_correction_T_max  0.739
_exptl_absorpt_correction_T_min  0.597
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(CrysAlis Pro; Oxford Diffraction Ltd,
2008).
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by Clark & Reid (1995).
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.267
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             778
_exptl_crystal_size_max          0.2798
_exptl_crystal_size_mid          0.2539
_exptl_crystal_size_min          0.1543
_refine_diff_density_max         0.348
_refine_diff_density_min         -0.354
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     368
_refine_ls_number_reflns         5256
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0214
_refine_ls_R_factor_gt           0.0188
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0295P)^2^+0.5514P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0546
_refine_ls_wR_factor_ref         0.0556
_reflns_number_gt                4821
_reflns_number_total             5256
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            eg3005.cif
_cod_data_source_block           I
_cod_original_cell_volume        1149.02(2)
_cod_database_code               2016947
_cod_database_fobs_code          2016947