A New Decavanadate Dihydrate Templated by Ethylenediamine
Ninclaus, C.; Riou, D.; Férey, G.; Acta Crystallographica Section C 52 (1996) 512–514; doi:10.1107/S010827019501105X

data_2004601
_publ_section_title
;
 A New Decavanadate Dihydrate Templated by Ethylenediamine
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              512
_journal_page_last               514
_journal_paper_doi               10.1107/S010827019501105X
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         '(V10 O28 6-),(H2 O)2,(H10 N2 C2 2+)3'
_chemical_formula_structural     '(V10 O28)(H2 O)2 (H10 N2 C2)3'
_chemical_formula_sum            'C6 H34 N6 O30 V10'
_chemical_formula_weight         1180.0
_chemical_name_common            'Tris(ethylammonium)decavanadate dihydrate'
_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'
_audit_creation_method           SHELXL93
_cell_angle_alpha                90.00
_cell_angle_beta                 106.261(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.5096(8)
_cell_length_b                   10.8730(10)
_cell_length_c                   14.3200(10)
_cell_measurement_reflns_used    38
_cell_measurement_temperature    293
_cell_measurement_theta_max      16
_cell_measurement_theta_min      14
_cell_volume                     1570.9(2)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Stoe & Cie, 1988a)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1988b)'
_computing_molecular_graphics    'MOLVIEW (Cense, 1992)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Stoe--Siemens AED2'
_diffrn_measurement_method       \w/2\q
_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  0.0248
_diffrn_reflns_av_sigmaI/netI    0.0223
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8682
_diffrn_reflns_theta_max         35.02
_diffrn_reflns_theta_min         2.14
_diffrn_standards_decay_%        2.6
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.119
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.32
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.496
_exptl_crystal_density_meas      2.50(7)
_exptl_crystal_description       'truncated parallelepipedic'
_exptl_crystal_F_000             1164
_exptl_crystal_size_max          0.324
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.102
_refine_diff_density_max         0.564
_refine_diff_density_min         -0.437
_refine_ls_extinction_coef       0.0011(2)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   0.994
_refine_ls_goodness_of_fit_obs   0.994
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     240
_refine_ls_number_reflns         5136
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.000
_refine_ls_restrained_S_obs      1.000
_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_obs          0.0237
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.0341P)^2^ + 0.9607P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.0625
_refine_ls_wR_factor_obs         0.1282
_reflns_number_observed          5136
_reflns_number_total             6917
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            du1141.cif
_cod_data_source_block           ocy4abs
_cod_depositor_comments
;

2019-10-07
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C3 H17 N3 O15 V5'
_cod_original_formula_units_Z    4
_cod_original_formula_weight     590.0
_cod_database_code               2004601