Reinvestigation of trilithium divanadium(III) tris(orthophosphate), Li~3~V~2~(PO~4~)~3~, based on single-crystal X-ray data
Kee, Yongho; Yun, Hoseop; Acta Crystallographica Section E 69 (2013) i11–i12; doi:10.1107/S1600536813001499

data_2237423
_publ_section_title
;
 Reinvestigation of trilithium divanadium(III) tris(orthophosphate),
 Li~3~V~2~(PO~4~)~3~, based on single-crystal X-ray data
;
_journal_coeditor_code           WM2716
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i11
_journal_page_last               i12
_journal_paper_doi               10.1107/S1600536813001499
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'Li3 V2 (P O4)3'
_chemical_formula_sum            'Li3 O12 P3 V2'
_chemical_formula_weight         407.61
_chemical_name_systematic
;
Trilithium divanadium(III) tris(orthophosphate)
;
_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_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 125.204(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.6201(4)
_cell_length_b                   8.6013(4)
_cell_length_c                   14.7465(7)
_cell_measurement_reflns_used    5732
_cell_measurement_temperature    290.0(10)
_cell_measurement_theta_max      27.64
_cell_measurement_theta_min      3.35
_cell_volume                     893.39(8)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 2006)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 2006)'
_computing_data_reduction        'RAPID-AUTO (Rigaku, 2006)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'WinGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      290.0(10)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8328
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.35
_exptl_absorpt_coefficient_mu    2.698
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.7413
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.03
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.584
_refine_diff_density_min         -0.491
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2031
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0301
_refine_ls_R_factor_gt           0.0242
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0223P)^2^+1.8904P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.062
_reflns_number_gt                1772
_reflns_number_total             2031
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            wm2716.cif
_cod_data_source_block           I
_cod_original_cell_volume        893.39(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2237423
_cod_database_fobs_code          2237423