Layered Tetramethylammonium Vanadium Oxide [N(CH~3~)~4~]V~3~O~7~ by X-ray Rietveld Refinement
Zavalij, Peter Y.; Chirayil, Thomas; Whittingham, M. Stanley; Acta Crystallographica Section C 53 (1997) 879–881; doi:10.1107/S0108270197000474

data_2006286
_publ_section_title
;
 Layered Tetramethylammonium Vanadium Oxide [N(CH~3~)~4~]V~3~O~7~ by
 X-ray Rietveld Refinement
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              879
_journal_page_last               881
_journal_paper_doi               10.1107/S0108270197000474
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '(C4 H12 N) [V3 O7]'
_chemical_formula_moiety         '[N (C H3)4] V3 O7'
_chemical_formula_structural     '(V3 O7)(H12 C4 N)'
_chemical_formula_sum            'C4 H12 N O7 V3'
_chemical_formula_weight         338.97
_chemical_name_systematic        'tetramethylammonium trivanadius heptaoxide'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 91.132(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.4783(5)
_cell_length_b                   6.5523(2)
_cell_length_c                   8.4268(3)
_cell_measurement_temperature    293
_cell_volume                     1020.08(6)
_computing_cell_refinement       'CSD (Akselrud et al., 1993)'
_computing_data_collection       'DMS software (Scintag, 1994)'
_computing_data_reduction        CSD
_computing_molecular_graphics
'POLIEDRI (Pilati, 1990), INSIGHTII (Biosym Technologies, 1995)'
_computing_structure_refinement  CSD
_computing_structure_solution    CSD
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Scintag XDS2000'
_diffrn_measurement_method       \w/\q
_diffrn_radiation_monochromator  'Ge solid state detector'
_diffrn_radiation_source         xray_tube
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_exptl_absorpt_coefficient_mu    24.24
_exptl_crystal_density_diffrn    2.207
_exptl_crystal_F_000             672
_refine_diff_density_max         0.4
_refine_diff_density_min         -0.6
_refine_ls_extinction_method     none
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     60
_refine_ls_number_reflns         424
_refine_ls_R_factor_obs          .078
_refine_ls_shift/esd_max         .12
_refine_ls_shift/esd_mean        .03
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_details     'w = 1/[Y~i~+\s(Y~i~)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .094
_refine_ls_wR_factor_obs         .094
_cod_data_source_file            br1166.cif
_cod_data_source_block           tmav3o7
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[Y~i~+\s(Y~i~)]' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w = 1/[Y~i~+\s(Y~i~)]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1020.10(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2006286
_cod_database_fobs_code          2006286