#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2103920.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_2103920 loop_ _publ_author_name 'Dusek, Michal' 'Chapuis, Gervais' 'Meyer, Mathias' 'Petricek, Vaclav' _publ_section_title ; Sodium carbonate revisited ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 337 _journal_page_last 352 _journal_volume 59 _journal_year 2003 _chemical_formula_iupac 'Na2 C O3' _chemical_formula_sum 'C Na2 O3' _[local]_cod_chemical_formula_sum_orig 'C1 Na2 O3' _chemical_formula_weight 106 _chemical_melting_point '851 C' _chemical_name_common 'sodium carbonate' _chemical_name_systematic ' sodium carbonate' _symmetry_cell_setting monoclinic _cell_angle_alpha 90 _cell_angle_beta 101.354 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 8.9195 _cell_length_b 5.2454 _cell_length_c 6.05 _cell_measurement_reflns_used 1610 _cell_measurement_temperature 295K _cell_measurement_theta_max 43 _cell_measurement_theta_min 10 _cell_volume 277.5179 _computing_cell_refinement '(RED v.168, Oxford Diffraction, 2001)' _computing_data_collection '(CCD, Kuma Diffraction, 1998)' _computing_data_reduction '(RED v.168, Oxford Diffraction, 2001)' _computing_molecular_graphics ; (Diamond 2.1c, Brandenburg, 1999) (Pictur, Dusek, 1994) ; _computing_publication_material '(Jana2000; Petricek and Dusek, 2000)' _computing_structure_refinement '(Jana2000, Petricek and Dusek, 2000)' _computing_structure_solution '(Jana2000, Petricek and Dusek, 2000)' _diffrn_ambient_temperature 295K _diffrn_detector_area_resol_mean 8 _diffrn_measurement_device_type Xcalibur _diffrn_measurement_method \o-scans _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'X-ray tube' _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0641 _diffrn_reflns_av_sigmaI/netI 0.0455 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_number 77868 _diffrn_reflns_theta_max 45.72 _diffrn_reflns_theta_min 4.01 _exptl_absorpt_coefficient_mu 0.491 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_correction_T_min 1.000 _exptl_absorpt_correction_type None _exptl_crystal_colour White _exptl_crystal_density_diffrn 2.536 _exptl_crystal_description Potato _exptl_crystal_F_000 208 _exptl_crystal_size_max 0.5mm _exptl_crystal_size_mid 0.45mm _exptl_crystal_size_min 0.4mm _refine_diff_density_max 0.54 _refine_diff_density_min -0.60 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_all 1.50 _refine_ls_goodness_of_fit_ref 2.32 _refine_ls_number_parameters 180 _refine_ls_number_reflns 4129 _refine_ls_R_factor_all 0.1807 _refine_ls_R_factor_gt 0.0454 _refine_ls_shift/su_max 0.0002 _refine_ls_shift/su_mean 0.0000 _refine_ls_structure_factor_coef F _refine_ls_weighting_details w=1/(\s^2^(F)+0.0001F^2^) _refine_ls_weighting_scheme sigma _refine_ls_wR_factor_all 0.0694 _refine_ls_wR_factor_gt 0.0601 _refine_ls_wR_factor_ref 0.0573 _reflns_number_gt 4178 _reflns_number_total 14118 _reflns_threshold_expression I>3\s(I) _[local]_cod_data_source_file sn0033.cif _[local]_cod_data_source_block II loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Na 0.036 0.025 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' C 0.003 0.002 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' O 0.011 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' 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_calc_flag _atom_site_occupancy _atom_site_type_symbol Na1 0 0 0 0.01731(11) Uani d 1 Na Na2 0 0 0.5 0.01673(11) Uani d 1 Na Na3 0.17055(4) 0.5 0.74801(6) 0.02554(10) Uani d 1 Na C 0.16446(7) 0.5 0.24914(10) 0.01155(13) Uani d 1 C O1 0.10159(5) 0.29384(7) 0.28535(7) 0.02607(12) Uani d 1 O O2 0.28987(6) 0.5 0.17757(11) 0.02274(14) Uani d 1 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 Na1 0.01757(18) 0.01860(15) 0.01713(19) 0 0.00672(16) 0 Na Na2 0.01919(19) 0.01561(15) 0.01686(19) 0 0.00714(17) 0 Na Na3 0.02174(16) 0.02568(14) 0.0307(2) 0 0.00888(16) 0 Na C 0.0111(2) 0.01219(17) 0.0119(2) 0 0.0037(2) 0 C O1 0.0318(2) 0.01881(14) 0.0299(2) -0.00956(13) 0.01172(18) 0.00055(13) O O2 0.0148(2) 0.0324(3) 0.0237(3) 0 0.0104(2) 0 O _cod_database_code 2103920