Bis(ethylenediammonium) decaaquadisodium decavanadate, (C~2~H~10~N~2~)~2~[Na~2~(H~2~O)~10~][V~10~O~28~]
Guo-Bao Li; Si-Hai Yang; Ming Xiong; Jian-Hua Lin; Acta Crystallographica Section C 60 (2004) m612–m614; doi:10.1107/S0108270104025648

data_2014442
_publ_section_title
;
 Bis(ethylenediammonium) decaaquadisodium decavanadate,
 (C~2~H~10~N~2~)~2~[Na~2~(H~2~O)~10~][V~10~O~28~]
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m612
_journal_page_last               m614
_journal_paper_doi               10.1107/S0108270104025648
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '(C2 H10 N2)2 [Na2 (H2 O1)10] [V10 O28]'
_chemical_formula_moiety         '2C2 H10 N2 +, H20 Na2 O10 4+, V10 O28 6-'
_chemical_formula_sum            'C4 H40 N4 Na2 O38 V10'
_chemical_formula_weight         1307.78
_chemical_name_systematic
;
Diethylenediammonium decaaquadisodium decavanadate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 92.40(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.8919(18)
_cell_length_b                   11.080(2)
_cell_length_c                   18.579(4)
_cell_measurement_reflns_used    5659
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      33.53
_cell_measurement_theta_min      2.14
_cell_volume                     1828.8(6)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 2001) and ViewerLite (Accelrys, 2001)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 66.7
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_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  0.027
_diffrn_reflns_av_sigmaI/netI    0.034
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17284
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         33.53
_diffrn_reflns_theta_min         2.14
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.583
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.375
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tablet
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.97
_refine_diff_density_min         -0.76
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         6815
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0387
_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^)+(0.077P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.114
_refine_ls_wR_factor_ref         0.119
_reflns_number_gt                5660
_reflns_number_total             6815
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bm1587.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2014442
_cod_database_fobs_code          2014442