#------------------------------------------------------------------------------ #$Date: 2015-01-07 16:25:02 +0000 (Wed, 07 Jan 2015) $ #$Revision: 129439 $ #$URL: svn://www.crystallography.net/cod/cif/2/10/19/2101996.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2101996 loop_ _publ_author_name 'Gohda, Takashi' _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_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) _[local]_cod_data_source_file os0030.cif _[local]_cod_data_source_block NaNO2 _[local]_cod_chemical_formula_sum_orig 'N1 Na O2' _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 ; _cod_original_cell_volume 104.007(16) _cod_database_code 2101996 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z 3 x,y,-z 4 -x,y,z 5 1/2+x,1/2+y,1/2+z 6 1/2-x,1/2+y,1/2-z 7 1/2+x,1/2+y,1/2-z 8 1/2-x,1/2+y,1/2+z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_type_symbol Na 0 .58833(4) 0 .00573(3) Uani .25 Na N 0 .12277(4) 0 .00595(4) Uani .25 N O 0 0 .19646(3) .00685(4) Uani .5 O loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 _atom_site_aniso_type_symbol Na .00623(3) .00538(3) .00559(3) 0 0 0 Na N .00836(4) .00461(5) .00490(4) 0 0 0 N O .00886(4) .00706(5) .00462(4) 0 0 .00076(4) O loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source N .004 .003 International_Tables_Vol_IV_Table_2.3.1 O .008 .006 International_Tables_Vol_IV_Table_2.3.1 Na .030 .025 International_Tables_Vol_IV_Table_2.3.1 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 1 2 -3 1 -1 0 0 0 -2 -2 0 -2 -1 1 0 loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag O N O 1_555 1_555 3_555 114.650(10) yes loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Na N 1_555 1_555 2.5703(3) yes Na O 1_555 1_565 2.5064(2) yes Na O 1_555 5_454 2.4434(3) yes N O 1_555 1_555 1.25540(10) yes _journal_paper_doi 10.1107/S010876819901054X