Disordered sodium alkoxides from powder data: crystal structures of sodium ethoxide, propoxide, butoxide and pentoxide, and some of their solvates
Beske, Maurice; Cronje, Stephanie; Schmidt, Martin U.; Tapmeyer, Lukas; Acta Crystallographica Section B 77 (2021) –; doi:10.1107/S205252062001584X

data_2108749
_publ_section_title
;
 Disordered sodium alkoxides from powder data: crystal structures of
 sodium ethoxide, propoxide, butoxide and pentoxide, and some of their
 solvates
;
_journal_coeditor_code           NE5003SUP1
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S205252062001584X
_journal_volume                  77
_journal_year                    2021
_chemical_compound_source        Synthesis
_chemical_formula_moiety         'C2 H5 O 1-, Na 1+'
_chemical_formula_sum            'C2 H5 Na O'
_chemical_formula_weight         68.0507
_chemical_name_common            'Sodium ethoxylate; sodium ethanolate'
_chemical_name_systematic        'Sodium ethoxide'
_chemical_properties_physical
'moisture-sensitive, hygroscopic,Moisture-sensitive,Hygroscopic'
_space_group_crystal_system      tetragonal
_space_group_IT_number           113
_space_group_name_Hall           'P -4 2ab'
_space_group_name_H-M_alt        'P -4 21 m'
_audit_block_doi                 10.5517/ccdc.csd.cc237p02
_audit_update_record
;
2019-07-29 deposited with the CCDC. 2020-04-28 downloaded from the CCDC.

2020-12-09 # Formatted by IUCr publCIF
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.41084(4)
_cell_length_b                   4.41084(4)
_cell_length_c                   9.06779(17)
_cell_measurement_reflns_used    50
_cell_measurement_temperature    298
_cell_measurement_theta_max      79.9914
_cell_measurement_theta_min      2.00000
_cell_volume                     176.418(4)
_computing_cell_refinement       '<i>TOPAS-Academic</i> (Coelho, 2012)'
_computing_data_collection       '<i>WINX^POW^</i> (Stoe & Cie, 2004)'
_computing_data_reduction        '<i>DASH</i> 3.1 (David <i>et al.</i>, 2006)'
_computing_molecular_graphics    '<i>Mercury</i> (Macrae <i>et al.</i>, 2008)'
_computing_structure_refinement  '<i>TOPAS-Academic</i> (Coelho, 2012)'
_computing_structure_solution    '<i>DASH</i> 3.1 (David <i>et al.</i>, 2006)'
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  STOE-Stadi-P
_diffrn_radiation_monochromator  Ge(111)
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_radiation_wavelength     1.54056
_diffrn_reflns_number            50
_diffrn_source                   'sealed X-Ray tube'
_diffrn_source_type              'Incoatec Microfocus tube'
_exptl_absorpt_coefficient_mu    1.845
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_description       powder
_exptl_crystal_F_000             72.0
_exptl_crystal_recrystallization_method 'Crystallised from ethanolic solution'
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  White
_pd_char_particle_morphology     powder
_pd_meas_2theta_range_inc        0.0100002
_pd_meas_2theta_range_max        79.9914
_pd_meas_2theta_range_min        2.00000
_pd_meas_number_of_points        7800
_pd_meas_scan_method             cont
_pd_proc_2theta_range_inc        0.0100002
_pd_proc_2theta_range_max        79.9914
_pd_proc_2theta_range_min        2.00000
_pd_proc_info_excluded_regions   /
_pd_proc_ls_background_function  'Chebyshev function with 20 terms'
_pd_proc_ls_pref_orient_corr     '6th order spherical harmonics'
_pd_proc_ls_profile_function     'fundamental parameters'
_pd_proc_ls_prof_R_factor        2.33175592
_pd_proc_ls_prof_wR_expected     2.14297796
_pd_proc_ls_prof_wR_factor       3.39055696
_pd_proc_wavelength              1.54056
_pd_spec_mounting                '1.0 mm glass capillary'
_pd_spec_mount_mode              transmission
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.58217071
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           fullcycle
_refine_ls_number_constraints    13
_refine_ls_number_parameters     40
_refine_ls_number_restraints     8
_refine_ls_R_I_factor            2.58848
_refine_ls_shift/su_max          0.001
_refine_ls_weighting_details     w=1/\s[Y~obs~]^2^
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            ne5003sup1.cif
_cod_data_source_block           NaOEt
_cod_original_cell_volume        176.418(5)
_cod_database_code               2108749
_publcif_datablock.id            {5ae36a3e-29c3-44eb-950e-f6ab9a0b1589}
_cod_database_fobs_code 2108749