Tris[4,4'-(ethene-1,2-diyl)dipyridinium] decavanadate dihydrate
Fernandez de Luis, Roberto; Urtiaga, M. Karmele; Mesa, José Luis; Arriortua, María I.; Acta Crystallographica Section E 66 (2010) m323–m324; doi:10.1107/S1600536810006215

data_2225155
_publ_section_title
;
 Tris[4,4'-(ethene-1,2-diyl)dipyridinium] decavanadate dihydrate
;
_journal_coeditor_code           BG2319
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m323
_journal_page_last               m324
_journal_paper_doi               10.1107/S1600536810006215
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '(C12 H12 N2)3 [V10 O28], 2H2 O'
_chemical_formula_moiety         '3(C12 H12 N2 2+), O28 V10 6-, 2(H2 O)'
_chemical_formula_sum            'C36 H40 N6 O30 V10'
_chemical_formula_weight         1546.14
_chemical_name_common
;
tris(<i>trans</i>-1,2-bis(4-pyridinio)ethene) decavanadate dihydrate
;
_chemical_name_systematic
;
tris[4,4'-(ethene-1,2-diyl)dipyridinium] decavanadate dihydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                113.072(4)
_cell_angle_beta                 105.396(4)
_cell_angle_gamma                93.171(3)
_cell_formula_units_Z            1
_cell_length_a                   9.7343(4)
_cell_length_b                   11.7754(5)
_cell_length_c                   12.2311(5)
_cell_measurement_reflns_used    4312
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.903
_cell_measurement_theta_min      2.6396
_cell_volume                     1223.33(10)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2008)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2008)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2008)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'TOPOS (Blatov, 2006)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.847
_diffrn_measurement_device_type  'Oxford Xcalibur2'
_diffrn_measurement_method       'profile data from q/2q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10137
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         28.99
_diffrn_reflns_theta_min         2.65
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 50
_diffrn_standards_interval_time  45
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.924
_exptl_absorpt_correction_T_max  0.887
_exptl_absorpt_correction_T_min  0.780
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2008)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.099
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.644
_refine_diff_density_min         -0.391
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.902
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     378
_refine_ls_number_reflns         5498
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.902
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0323
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0377P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0716
_refine_ls_wR_factor_ref         0.0757
_reflns_number_gt                3829
_reflns_number_total             5498
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bg2319.cif
_cod_data_source_block           I
_cod_original_cell_volume        1223.33(9)
_cod_database_code               2225155
_cod_database_fobs_code          2225155