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#\#CIF_1.0 ################################################################################ # # # This CIF is a part of the B-IncStrDB # # (Bilbao Incommensurate Structures Database) # # http://www.cryst.ehu.eus/bincstrdb/ # # # # Please note that the structure of the CIF file may differ from the one # # deposited, as it may have been modified to comply with the standard. The # # file has been validated against official dictionaries as well as local # # dictionaries including non-standard data names used by SHELXL (Sheldrick, # # G. M. (2008). Acta Cryst. A 64, 112-122) and JANA (Petricek, V., Dusek, M. # # and Palatinus, L. (2014), Z. Kristallogr. 229, 345-352). # # # # For comments and/or criticisms, please e-mail to administrador-bcs@ehu.es # # # ################################################################################ data_NaNO2 loop_ _publ_author_name 'Kucharczyk, D.' 'Paciorek, W.A.' _publ_section_title ;Refinement of the incommensurate crystal structure of NaNO~2~ in (3+1)-Dimensional Space Groups ; _journal_name_full 'Acta Cryst. A' _journal_volume 41 _journal_year 1985 _journal_page_first 466 _journal_page_last 469 _journal_paper_doi https://doi.org/10.1107/S010876738500099X _cell_length_a 3.660(4) _cell_length_b 5.650(8) _cell_length_c 5.365(1) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 110.9(2) _cell_formula_units_Z 2 _exptl_crystal_density_diffrn 2.065 _exptl_absorpt_coefficient_mu ? _space_group_crystal_system orthorhombic _space_group_ssg_name_WJJ 'P:I 2 m m:s s 1' _space_group_ssg_name I2mm(\a00)ss0 loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 x1,-x2,-x3,1/2+x4 3 x1,-x2,x3,1/2+x4 4 x1,x2,-x3,x4 5 1/2+x1,1/2+x2,1/2+x3,x4 6 1/2+x1,1/2-x2,1/2-x3,1/2+x4 7 1/2+x1,1/2-x2,1/2+x3,1/2+x4 8 1/2+x1,1/2+x2,1/2-x3,x4 _space_group_name_H-M_alt 'I 2 m m' _chemical_formula_sum 'N1 Na1 O2' _chemical_formula_weight 69 _chemical_name_common ? _chemical_name_mineral ? _exptl_crystal_type_of_structure mod _cell_modulation_dimension 1 _diffrn_ambient_temperature ? _diffrn_ambient_pressure ? _diffrn_radiation_type ? _diffrn_source ? _diffrn_reflns_satellite_order_max 1 _exptl_special_details ? _refine_special_details ; Modulation of N and O atoms constrained to be equal. WARNING: The published thermal displacement parameters have been converted to U,s. The calculated standard uncertainties (s.u.) have been based uniquely on the published ones without considering the s.u. of any other quantity involved in such conversion. WARNING: The published thermal displacement parameters, Biso, have been converted to Uiso. ; loop_ _atom_type_symbol Na N O loop_ _atom_site_label _atom_site_type_symbol _atom_site_site_symmetry_multiplicity _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type Na Na 4 0.5 0 0.53771(6) 0 0.04129(3) Uani N N 4 0.5 0 0.07787(9) 0 0.04375(4) Uani O O 8 0.5 0 -0.04058(9) 0.19297(5) 0.06055(3) Uani _refine_ls_mod_func_description 'Displacive and occupational modulations:Fourier series. 1st-order harmonics.' _refine_ls_F_calc_details ? loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.108(5) 0 0 loop_ _atom_site_Fourier_wave_vector_seq_id _atom_site_Fourier_wave_vector_x _atom_site_Fourier_wave_vector_y _atom_site_Fourier_wave_vector_z 1 0.108 0 0 loop_ _atom_site_displace_Fourier_id _atom_site_displace_Fourier_atom_site_label _atom_site_displace_Fourier_axis _atom_site_displace_Fourier_wave_vector_seq_id Nay1 Na y 1 Ny1 N y 1 Oy1 O y 1 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_sin _atom_site_displace_Fourier_param_cos Nay1 -0.0022(8) 0.0134(3) Ny1 -0.0028(4) 0.0069(1) Oy1 -0.0028(4) 0.0069(1) loop_ _atom_site_occ_Fourier_id _atom_site_occ_Fourier_atom_site_label _atom_site_occ_Fourier_wave_vector_seq_id Nao1 Na 1 No1 N 1 Oo1 O 1 loop_ _atom_site_occ_Fourier_param_id _atom_site_occ_Fourier_param_sin _atom_site_occ_Fourier_param_cos Nao1 0 0.219(3) No1 -0.102(5) 0.231(3) Oo1 -0.102(5) 0.231(3) loop_ _atom_site_aniso_label _atom_site_aniso_type_symbol _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 Na Na .0489(2) .03865(16) .03616(15) 0 0 0 N N .0705(3) .03606(16) .02464(15) 0 0 0 O O .0778(2) .0526(3) .04302(15) 0 0 .00814(15) _reflns_number_total 214 _refine_ls_R_factor_all 0.063 loop_ _reflns_class_code _reflns_class_description _reflns_class_number_total _reflns_class_R_factor_gt Main 'Main reflections' 98 0.055 Sat1 '1st-order satellites' 116 0.082