Inversion Symmetry in the Spin-Peierls Compound α'-NaV~2~O~5~
Meetsma, Auke; de Boer, Jan L.; Damascelli, A.; Jegoudez, J.; Revcolevschi, A.; Palstra, T.T.M.; Acta Crystallographica Section C 54 (1998) 1558–1561; doi:10.1107/S0108270198004855

data_2007864
_publ_section_title
;
 Inversion Symmetry in the Spin-Peierls Compound \a'-NaV~2~O~5~
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1558
_journal_page_last               1561
_journal_paper_doi               10.1107/S0108270198004855
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'Na V2 O5'
_chemical_formula_sum            'Na O5 V2'
_chemical_formula_weight         204.87
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           59
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2a'
_symmetry_space_group_name_H-M   'P m m n :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.3110(10)
_cell_length_b                   3.6100(10)
_cell_length_c                   4.8000(10)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    295
_cell_measurement_theta_max      22.37
_cell_measurement_theta_min      14.57
_cell_volume                     196.00(7)
_computing_cell_refinement       'SET4 (de Boer & Duisenberg, 1984)'
_computing_data_collection       'CAD4-UNIX Software (Enraf-Nonius, 1994)'
_computing_data_reduction        'HELENA (Spek, 1993)'
_computing_molecular_graphics
;
 Ca.R.Ine (Boudias & Monceau, 1996),
 ORTEP (Johnson, 1965),
 PLATON (Spek, 1994, 1996)
;
_computing_publication_material  'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997b)'
_computing_structure_solution
;
 SHELXS97 (Sheldrick, 1997a)
;
_diffrn_ambient_temperature      295
_diffrn_measurement_device_type
;
    Enraf Nonius CAD-4F diffractometer
;
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  'perpendicular mounted graphite'
_diffrn_radiation_source         'fine focus sealed Philips Mo tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  0.0232
_diffrn_reflns_av_sigmaI/netI    0.0198
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1472
_diffrn_reflns_reduction_process
;
 Intensity data were corrected for Lorentz and polarization  effects, scale
 variation, for absorption and reduced to F~o~^2^
;
_diffrn_reflns_theta_max         39.96
_diffrn_reflns_theta_min         3.60
_diffrn_standards_decay_%        1.0
_diffrn_standards_interval_time  180
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.77
_exptl_absorpt_correction_T_max  0.938
_exptl_absorpt_correction_T_min  0.601
_exptl_absorpt_correction_type   'Gaussian integration (Spek, 1983)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    3.471
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'rectangle plate'
_exptl_crystal_F_000             194
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.013
_refine_diff_density_max         .675
_refine_diff_density_min         -.429
_refine_ls_extinction_coef       0.067(4)
_refine_ls_extinction_method     SHELXL97_(Sheldrick,_1997)
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_matrix_type           full
_refine_ls_number_parameters     28
_refine_ls_number_reflns         701
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.126
_refine_ls_R_factor_all          0.0176
_refine_ls_R_factor_gt           0.0151
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0189P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0386
_reflns_number_gt                650
_reflns_number_total             701
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk1183.cif
_cod_data_source_block           sk1183
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'Not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0189P)^2^] where P=(Fo^2^+2Fc^2^)/3' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w = 1/[\s^2^(Fo^2^)+(0.0189P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P m m n'
_cod_database_code               2007864