Sodium carbonate revisited
Dusek, Michal; Chapuis, Gervais; Meyer, Mathias; Petricek, Vaclav; Acta Crystallographica Section B 59 (2003) 337–352; doi:10.1107/S0108768103009017

data_2103919
_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_paper_doi               10.1107/S0108768103009017
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'Na2 C O3'
_chemical_formula_sum            'C Na2 O3'
_chemical_formula_weight         106
_chemical_melting_point          1124.15
_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    110
_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      110
_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)
_cod_data_source_file            sn0033.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'None' changed to 'none' according
to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_cell_measurement_temperature' value '110K' was changed to '110' -
the value should be numeric and without a unit
designator.

'_diffrn_ambient_temperature' value '110K' was changed
to '110' - the value should be numeric and without a unit
designator.

'_chemical_melting_point' value '851 C' was changed to
'1124.15' - it was converted from degrees Celsius(C) to Kelvins(K).

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_formula_sum        'C1 Na2 O3'
_cod_database_code               2103919