X-ray study of deformation density and spontaneous polarization in ferroelectric NaNO~2~
Gohda, Takashi; Acta Crystallographica Section B 56 (2000) 11–16; doi:10.1107/S010876819901054X

data_2101996
_publ_section_title
;
 X-ray study of deformation density and spontaneous polarization in
 ferroelectric NaNO~2~
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              11
_journal_page_last               16
_journal_paper_doi               10.1107/S010876819901054X
_journal_volume                  56
_journal_year                    2000
_chemical_formula_sum            'N Na O2'
_chemical_formula_weight         69.0
_chemical_name_systematic
;
Sodium Nitrite
;
_space_group_IT_number           44
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'I -2 -2'
_symmetry_space_group_name_H-M   'I m 2 m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   3.5024(6)
_cell_length_b                   5.5209(5)
_cell_length_c                   5.3789(9)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    30
_cell_measurement_theta_max      27.414
_cell_measurement_theta_min      26.378
_cell_volume                     104.01(3)
_computing_cell_refinement       'LATCON (Lundgren, 1983)'
_computing_data_collection       DIF4
_computing_data_reduction        'STOEDATRED (Lundgren, 1983)'
_computing_structure_refinement  'DUPALS (Lundgren, 1983)'
_diffrn_ambient_temperature      30
_diffrn_measurement_device       HUBER/STOE/ARACOR
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine focus Philips Mo tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .012
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            1396
_diffrn_reflns_theta_max         52.989
_diffrn_reflns_theta_min         5.292
_diffrn_standards_decay_%        .060
_diffrn_standards_interval_time  240
_diffrn_standards_number         5
_exptl_absorpt_coefficient_mu    .3853
_exptl_absorpt_correction_T_max  .9475
_exptl_absorpt_correction_T_min  .9228
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'ABSSTOE (Lundgren, 1983)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.203
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'hexagonal prism'
_exptl_crystal_F_000             68
_exptl_crystal_size_max          .223
_exptl_crystal_size_mid          .180
_exptl_crystal_size_min          .075
_refine_diff_density_max         .11
_refine_diff_density_min         -.12
_refine_ls_extinction_coef       0.177E4(7)
_refine_ls_extinction_method
;
Becker & Coppens (1975) type 1 Lorentzian isotropic
;
_refine_ls_goodness_of_fit_ref   1.7937
_refine_ls_matrix_type           full
_refine_ls_number_parameters     68
_refine_ls_number_reflns         1390
_refine_ls_R_factor_gt           .0140
_refine_ls_shift/su_max          .0305
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/\s^2^(F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         .0215
_reflns_number_gt                384
_reflns_number_total             384
_reflns_threshold_expression     I>-3sigma(I)
_cod_data_source_file            os0030.cif
_cod_data_source_block           NaNO2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_adp_type' tag value 'Uij' was replaced with 'Uani' value
3 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

2023-05-16
Wrong occupancy factors fixed
                 miguel
;
_cod_original_cell_volume        104.007(16)
_cod_original_formula_sum        'N1 Na O2'
_cod_database_code               2101996