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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_NaCO loop_ _publ_author_name 'van Aalst, W.' 'den Hollander, J.' 'Peterse, W.J.A.M.' 'de Wolff, P.M.' _publ_section_title 'The modulated structure of \g-Na~2~CO~3~ in a harmonic approximation' _journal_name_full 'Acta Cryst. B' _journal_volume 32 _journal_year 1976 _journal_page_first 47 _journal_page_last 58 _journal_paper_doi https://doi.org/10.1107/S056774087600229X _cell_length_a 8.904(3) _cell_length_b 5.239(2) _cell_length_c 6.042(2) _cell_angle_alpha 90 _cell_angle_beta 101.35 _cell_angle_gamma 90 _cell_volume 276.34(17) _cell_formula_units_Z 4 _cell_measurement_temperature 293 _space_group_crystal_system monoclinic _space_group_ssg_name_WJJ 'P:C 2/m :-1 s' _space_group_ssg_name C2/m(\a0\g)0s 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,-x4 4 x1,-x2,x3,1/2+x4 5 1/2+x1,1/2+x2,x3,x4 6 1/2-x1,1/2+x2,-x3,1/2-x4 7 1/2-x1,1/2-x2,-x3,-x4 8 1/2+x1,1/2-x2,x3,1/2+x4 _space_group_name_H-M_alt 'C 1 2/m 1' _chemical_formula_sum 'C1 Na2 O3' _chemical_formula_weight 106 _chemical_name_common ? _chemical_name_mineral ? _exptl_crystal_type_of_structure mod _cell_modulation_dimension 1 _diffrn_ambient_temperature 293 _diffrn_ambient_pressure ? _diffrn_radiation_type 'Mo K\a and Cu K\a' _diffrn_source 'X-ray tube' _diffrn_reflns_satellite_order_max 1 _exptl_special_details ? _refine_special_details ; 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. ; loop_ _atom_type_symbol Na C 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 Na1 Na 2 1 0 0 0 ? Uani Na2 Na 2 1 0 0 0.5 ? Uani Na3 Na 4 1 0.1706(1) 0.5 0.7478(2) ? Uani C C 4 1 0.1641(2) 0.5 0.2496(3) ? Uani O2 O 4 1 0.2897(2) 0.5 0.1771(3) ? Uani O13 O 8 1 0.1016(2) 0.2940(3) 0.2855(2) ? Uani _refine_ls_mod_func_description 'Displacive modulation:Fourier series. 1st-order harmonics.' _refine_ls_F_calc_details 'Bessel functions' loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.182(1) 0 0.318(1) 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 0.182 0 0.318 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 Na1y1 Na1 y 1 Na2y1 Na2 y 1 Na3y1 Na3 y 1 Cy1 C y 1 O2y1 O2 y 1 O13x1 O13 x 1 O13y1 O13 y 1 O13z1 O13 z 1 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin Na1y1 0 0.0567(4) Na2y1 0 0.0656(4) Na3y1 -0.0057(4) 0.0687(3) Cy1 0.0009(7) 0.0589(6) O2y1 -0.0078(5) 0.0244(5) O13x1 -0.0184(3) -0.0275(2) O13y1 0.0070(5) 0.0770(4) O13z1 -0.0374(4) -0.0214(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 Na1 Na .0151(4) .0170(7) .0140(5) 0 .0052(3) 0 Na2 Na .0162(4) .0103(7) .0142(5) 0 .0060(3) 0 Na3 Na .0193(4) .0206(6) .0279(5) 0 .0079(3) 0 C C .0097(4) .0102(8) .0105(7) 0 .0026(5) 0 O2 O .0120(4) .0264(8) .0204(5) 0 .0092(5) 0 O13 O .0224(8) .0129(10) .0240(5) .0032(9) .0052(5) -.0013(6) _reflns_number_gt 1910 _refine_ls_R_factor_gt 0.108 _refine_ls_wR_factor_all 0.070 loop_ _reflns_class_code _reflns_class_description _reflns_class_number_gt _reflns_class_R_factor_gt Main 'Main reflections' 758 0.080 Sat1 '1st-order satellites' 1152 0.138