#------------------------------------------------------------------------------ #$Date: 2009-11-18 14:56:34 +0000 (Wed, 18 Nov 2009) $ #$Revision: 858 $ #$URL: svn://www.crystallography.net/cod/cif/2/2103919.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_2103919 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 101.87(8) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 8.898(7) _cell_length_b 5.237(5) _cell_length_c 5.996(5) _cell_measurement_reflns_used 1280 _cell_measurement_temperature 110K _cell_measurement_theta_max 43 _cell_measurement_theta_min 10 _cell_volume 273.4(8) _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 110K _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 0.71069 _diffrn_reflns_av_R_equivalents 0.0672 _diffrn_reflns_av_sigmaI/netI 0.0466 _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 11 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_number 61103 _diffrn_reflns_theta_max 45.72 _diffrn_reflns_theta_min 4.06 _exptl_absorpt_coefficient_mu 0.499 _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 2.574 _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 0.69 _refine_diff_density_min -0.64 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_all 1.31 _refine_ls_goodness_of_fit_ref 1.71 _refine_ls_number_parameters 205 _refine_ls_number_reflns 5695 _refine_ls_R_factor_all 0.1173 _refine_ls_R_factor_gt 0.0454 _refine_ls_shift/su_max 0.0029 _refine_ls_shift/su_mean 0.0002 _refine_ls_structure_factor_coef F _refine_ls_weighting_details w=1/(\s^2^(F)+0.0004F^2^) _refine_ls_weighting_scheme sigma _refine_ls_wR_factor_all 0.0745 _refine_ls_wR_factor_gt 0.0657 _refine_ls_wR_factor_ref 0.0657 _reflns_number_gt 5695 _reflns_number_total 12347 _reflns_threshold_expression I>3\s(I) _[local]_cod_data_source_file sn0033.cif _[local]_cod_data_source_block I loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Na 0.000 0.000 '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 0.00886(10) Uani d 1 Na Na2 0 0 0.5 0.00855(10) Uani d 1 Na Na3 0.17125(4) 0.5 0.74784(6) 0.01267(8) Uani d 1 Na C 0.16454(7) 0.5 0.24887(10) 0.00695(12) Uani d 1 C O1 0.10175(5) 0.29345(6) 0.28667(7) 0.01312(9) Uani d 1 O O2 0.28941(6) 0.5 0.17472(9) 0.01135(11) 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 0.00927(18) 0.00910(12) 0.00885(17) 0 0.00338(15) 0 Na Na2 0.01018(18) 0.00779(11) 0.00831(17) 0 0.00332(15) 0 Na Na3 0.01204(15) 0.01238(10) 0.01448(16) 0 0.00482(13) 0 Na C 0.0071(2) 0.00690(14) 0.0072(2) 0 0.00232(19) 0 C O1 0.01620(17) 0.00969(10) 0.01463(16) -0.00452(10) 0.00584(14) 0.00021(10) O O2 0.00874(19) 0.01506(15) 0.0115(2) 0 0.00509(17) 0 O