Poly[μ-aqua-aqua{μ-6-ethoxy-2-[(2-isonicotinoylhydrazinylidene)methyl]phenolato-κ^3^<i>O</i>,<i>N</i>,<i>O</i>'}dioxidosodiumvanadate(V)]
Wong, Hon Wee; Lo, Kong Mun; Ng, Seik Weng; Acta Crystallographica Section E 67 (2011) m799–; doi:10.1107/S1600536811019106

data_2230367
_publ_section_title
;
 Poly[\m-aqua-aqua{\m-6-ethoxy-2-[(2-isonicotinoylhydrazinylidene)methyl]phenolato-\k^3^<i>O</i>,<i>N</i>,<i>O</i>'}dioxidosodiumvanadate(V)]
;
_journal_coeditor_code           IM2289
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m799
_journal_paper_doi               10.1107/S1600536811019106
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Na V (C15 H13 N3 O3) O2 (H2 O)2]'
_chemical_formula_moiety         'C15 H17 N3 Na O7 V'
_chemical_formula_sum            'C15 H17 N3 Na O7 V'
_chemical_formula_weight         425.25
_chemical_name_systematic
;
Poly[\m-aqua-aqua{\m-6-ethoxy-2-[(2-
isonicotinoylhydrazinylidene)methyl]phenolato-
\k^3^<i>O</i>,<i>N</i>,<i>O</i>'}dioxidosodiumvanadate(V)]
;
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.4902(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.1731(2)
_cell_length_b                   14.6913(2)
_cell_length_c                   13.2277(2)
_cell_measurement_reflns_used    9902
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.35
_cell_measurement_theta_min      2.61
_cell_volume                     3572.69(8)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker SMART APEX'
_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  0.0195
_diffrn_reflns_av_sigmaI/netI    0.0224
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            23057
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.17
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.624
_exptl_absorpt_correction_T_max  0.7885
_exptl_absorpt_correction_T_min  0.7885
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            'Dark brown'
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1744
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.563
_refine_diff_density_min         -0.737
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     489
_refine_ls_number_reflns         8084
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0377
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0684P)^2^+2.7411P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1111
_refine_ls_wR_factor_ref         0.1202
_reflns_number_gt                6785
_reflns_number_total             8084
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            im2289.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2230367
_cod_database_fobs_code          2230367