Crystal structure of ammonium (picolinamide)oxo diperoxovanadate(V) monohydrate, NH4[VO(O2)2(C6H6N2O)] · H2O
Yanglin Pan; Xianyong Yu; Zhanbing Wei; Shuhui Cai; Zhong Chen; Zeitschrift für Kristallographie - New Crystal Structures 223 (2008) 449–; doi:

data_8102346
_publ_section_title
;
 Crystal structure of ammonium (picolinamide)oxo diperoxovanadate(V)
 monohydrate, NH4[VO(O2)2(C6H6N2O)] &#x00B7; H2O
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              449
_journal_volume                  223
_journal_year                    2008
_chemical_formula_moiety         C6H12N3O7V
_chemical_formula_sum            'C6 H12 N3 O7 V'
_chemical_formula_weight         289.13
_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
_audit_update_record
;
2008-06-10 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 99.524(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.323(3)
_cell_length_b                   14.255(7)
_cell_length_c                   10.022(5)
_cell_measurement_pressure       101.325
_cell_measurement_reflns_used    1089
_cell_measurement_temperature    223
_cell_measurement_theta_max      24.42
_cell_measurement_theta_min      2.86
_cell_volume                     1031.8(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL[4]'
_computing_structure_solution    'Bruker SHELXTL[3]'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type
;
BRUKER SMART Apex II CCD 
;
_diffrn_measurement_method       '\w scans'
_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  0.0988
_diffrn_reflns_av_sigmaI/netI    0.1192
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4856
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         2.51
_exptl_absorpt_coefficient_mu    0.994
_exptl_absorpt_correction_T_max  0.8572
_exptl_absorpt_correction_T_min  0.8037
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.861
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.762
_refine_diff_density_min         -1.023
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         1797
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.1020
_refine_ls_R_factor_gt           0.0671
_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^)+(0.0789P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1469
_refine_ls_wR_factor_ref         0.1718
_reflns_number_gt                1290
_reflns_number_total             1797
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2401.cff
_cod_data_source_block           chenz2
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8102346