Potassium (4-carboxypyridine-2,6-dicarboxylato)dioxidovanadate(V) monohydrate
Holder, Alvin A.; VanDerveer, Don; Acta Crystallographica Section E 63 (2007) m2051–m2052; doi:10.1107/S1600536807031418

data_2214566
_publ_section_title
;
 Potassium (4-carboxypyridine-2,6-dicarboxylato)dioxidovanadate(V)
 monohydrate
;
_journal_coeditor_code           CF2108
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2051
_journal_page_last               m2052
_journal_paper_doi               10.1107/S1600536807031418
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'K [V (C8 H3 N O6) O2], H2 O'
_chemical_formula_moiety         'K +, C8 H3 N O8 V -, H2 O'
_chemical_formula_sum            'C8 H5 K N O9 V'
_chemical_formula_weight         349.17
_chemical_name_systematic
;
Potassium (4-carboxypyridine-2,6-dicarboxylato)dioxidovanadate(V) monohydrate
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   7.8086(16)
_cell_length_b                   16.342(3)
_cell_length_c                   18.316(4)
_cell_measurement_reflns_used    8517
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      26.39
_cell_measurement_theta_min      3.10
_cell_volume                     2337.3(8)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2006)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device
;
Rigaku Mercury CCD
;
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'Sealed Tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_av_sigmaI/netI    0.0207
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17213
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.24
_diffrn_reflns_theta_min         3.10
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.252
_exptl_absorpt_correction_T_max  0.864
_exptl_absorpt_correction_T_min  0.573
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(REQAB; Rigaku/MSC, 1999)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.985
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.379
_refine_diff_density_min         -0.418
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.152
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2099
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.152
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0323
_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^)+(0.0337P)^2^+2.9965P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0771
_refine_ls_wR_factor_ref         0.0788
_reflns_number_gt                1951
_reflns_number_total             2099
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            cf2108.cif
_cod_data_source_block           I
_cod_original_cell_volume        2337.2(8)
_cod_database_code               2214566
_cod_database_fobs_code          2214566