A new organically templated vanadium tellurite: (H~2~dien)[(VO~2~)(TeO~3~)]~2~·2H~2~O (dien is diethylenetriamine)
Huang, Xihe; Liu, Zhongqian; Huang, Changcang; Shen, Lijuan; Yan, Xiaobao; Acta Crystallographica Section C 65 (2009) m385–m387; doi:10.1107/S0108270109035495

data_2017367
_publ_section_title
;
 A new organically templated vanadium tellurite:
 (H~2~dien)[(VO~2~)(TeO~3~)]~2~&#x00B7;2H~2~O (dien is
 diethylenetriamine)
;
_journal_coeditor_code           SQ3213
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m385
_journal_page_last               m387
_journal_paper_doi               10.1107/S0108270109035495
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '(C4 H15 N3) [Te2 V2 O10], 2H2 O'
_chemical_formula_moiety         'C4 H15 N3 2+, O10 Te2 V2 2-, 2(H2 O)'
_chemical_formula_sum            'C4 H19 N3 O12 Te2 V2'
_chemical_formula_weight         658.30
_chemical_name_systematic
;
poly[2,2'-iminodiethanaminium
[hexa-\m~2~-oxido-tetraoxidoditellurium(IV)divanadium(V)] dihydrate]
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.06(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.939(2)
_cell_length_b                   5.1596(4)
_cell_length_c                   11.6242(12)
_cell_measurement_reflns_used    7405
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.02
_cell_volume                     1615.7(2)
_computing_cell_refinement       'CrystalClear (Rigaku, 2002)'
_computing_data_collection       'CrystalClear (Rigaku, 2002)'
_computing_data_reduction        'CrystalClear (Rigaku, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Mercury 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  0.0360
_diffrn_reflns_av_sigmaI/netI    0.0502
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7405
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.02
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.760
_exptl_absorpt_correction_T_max  0.5989
_exptl_absorpt_correction_T_min  0.4495
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(RAPID AUTO; Rigaku, 1998)'
_exptl_crystal_colour            ' light yellow'
_exptl_crystal_density_diffrn    2.706
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.936
_refine_diff_density_min         -2.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     105
_refine_ls_number_reflns         1851
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0282
_refine_ls_R_factor_gt           0.0256
_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^)+(0.0328P)^2^+0.3247P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0668
_refine_ls_wR_factor_ref         0.0680
_reflns_number_gt                1732
_reflns_number_total             1851
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sq3213.cif
_cod_data_source_block           I
_cod_original_cell_volume        1615.7(3)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2017367
_cod_database_fobs_code          2017367