<i>catena</i>-Poly[2,2',2''-nitrilotris(ethanaminium) [tri-μ-oxido-tris[dioxidovanadate(V)]] monohydrate]
Chang, Kelvin B.; Smith, Matthew D.; Zeller, Matthias; Norquist, Alexander J.; Acta Crystallographica Section E 69 (2013) m570–m571; doi:10.1107/S1600536813026056

data_2238743
_publ_section_title
;
 <i>catena</i>-Poly[2,2',2''-nitrilotris(ethanaminium)
 [tri-\m-oxido-tris[dioxidovanadate(V)]] monohydrate]
;
_journal_coeditor_code           HP2060
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m570
_journal_page_last               m571
_journal_paper_doi               10.1107/S1600536813026056
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '(C6 H21 N4) [V3 O9], H2 O'
_chemical_formula_moiety         'C6 H21 N4 3+, O9 V3 3-, H2 O'
_chemical_formula_sum            'C6 H23 N4 O10 V3'
_chemical_formula_weight         464.09
_chemical_name_systematic
;
<i>catena</i>-Poly[2,2',2''-nitrilotris(ethanaminium)
[tri-\m-oxido-tris[dioxidovanadate(V)]] monohydrate]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 100.565(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.6624(14)
_cell_length_b                   10.9179(15)
_cell_length_c                   15.768(2)
_cell_measurement_reflns_used    2067
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.5116
_cell_measurement_theta_min      2.6280
_cell_volume                     1635.2(4)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'CAMERON (Watkin <i>et al.</i>, 1996)'
_computing_publication_material  'CRYSTALS (Betteridge <i>et al.</i>, 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge <i>et al.</i>, 2003)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device       'Bruker SMART APEX CCD area-detector'
_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           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.061
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14279
_diffrn_reflns_theta_full        25.886
_diffrn_reflns_theta_max         30.100
_diffrn_reflns_theta_min         2.144
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.734
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6226
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.885
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.160
_refine_diff_density_max         1.44
_refine_diff_density_min         -0.68
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0022
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         2860
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0877
_refine_ls_R_factor_gt           0.0523
_refine_ls_shift/su_max          0.0003744
_refine_ls_shift/su_mean         0.0000250
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick
 w=1/[\s^2^(F^2^) + (0.03P)^2^ + 7.47P]
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1100
_refine_ls_wR_factor_gt          0.0997
_refine_ls_wR_factor_ref         0.0938
_reflns_number_gt                3195
_reflns_number_total             4719
_reflns_threshold_expression     I>2.0\s(I)
_cod_data_source_file            hp2060.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2238743