Synchrotron powder study of Na~3~V(PO~3~)~3~N
Kim, Minwoong; Kim, Seung-Joo; Acta Crystallographica Section E 69 (2013) i34–; doi:10.1107/S1600536813012427

data_2238072
_publ_section_title
;
 Synchrotron powder study of Na~3~V(PO~3~)~3~N
;
_journal_coeditor_code           WM2731
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i34
_journal_paper_doi               10.1107/S1600536813012427
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'Na3 V (P O3)3 N'
_chemical_formula_moiety         'V O9 P3 N, 3Na'
_chemical_formula_structural     'Na3 V (P O3)3 N'
_chemical_formula_sum            'N Na3 O9 P3 V'
_chemical_formula_weight         370.83
_chemical_name_systematic
;
Trisodium vanadium(III) nitridotriphosphate
;
_space_group_IT_number           198
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P 21 3'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   9.44783(5)
_cell_length_b                   9.44783(5)
_cell_length_c                   9.44783(5)
_cell_measurement_temperature    298
_cell_volume                     843.327(8)
_computing_cell_refinement       '<i>DICVOL</i> (Boultif & Lou\"er, 2004)'
_computing_data_collection       'local software at 9B HRPD beamline'
_computing_data_reduction        'local software at 9B HRPD beamline'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  '<i>FULLPROF</i> (Rodriguez-Carvajal, 2001)'
_computing_structure_refinement  '<i>FULLPROF</i> (Rodriguez-Carvajal, 2001)'
_computing_structure_solution    'coordinates taken from an isotypic compound'
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'Pohang Light Source 9B HRPD Beamline'
_diffrn_radiation_monochromator  'Si 111'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     1.54740
_exptl_crystal_density_diffrn    2.92
_pd_char_colour                  green
_pd_char_particle_morphology     powder
_pd_meas_2theta_range_inc        0.010001
_pd_meas_2theta_range_max        130.50000
_pd_meas_2theta_range_min        10.06000
_pd_meas_number_of_points        12045
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.010001
_pd_proc_2theta_range_max        130.5004
_pd_proc_2theta_range_min        10.0604
_pd_proc_ls_prof_R_factor        0.09109
_pd_proc_ls_prof_wR_expected     0.07494
_pd_proc_ls_prof_wR_factor       0.11896
_pd_proc_wavelength              1.547400
_pd_spec_mounting                'packed powder pellet'
_pd_spec_mount_mode              reflection
_pd_spec_shape                   flat_sheet
_pd_spec_size_axial              20
_pd_spec_size_equat              20
_pd_spec_size_thick              0.5
_refine_diff_density_max         0.470
_refine_diff_density_min         -0.500
_refine_ls_goodness_of_fit_all   1.587
_refine_ls_number_parameters     35
_refine_ls_number_reflns         288
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.02
_cod_data_source_file            wm2731.cif
_cod_data_source_block           I
_cod_original_cell_volume        843.326(7)
_cod_database_code               2238072