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_2108752
_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         'C4 H9 O1 1-, Na1 1+'
_chemical_formula_sum            'C4 H9 Na O'
_chemical_formula_weight         96.10
_chemical_name_common            'Sodium butoxide, sodium n-butanolate'
_chemical_name_systematic        'sodium 1-butoxide'
_chemical_properties_physical    'moisture-sensitive, hygroscopic'
_space_group_crystal_system      tetragonal
_space_group_IT_number           129
_space_group_name_Hall           '-P 4a 2a'
_space_group_name_H-M_alt        'P 4/n m m :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.43232(9)
_cell_length_b                   4.43232(9)
_cell_length_c                   14.0143(8)
_cell_measurement_reflns_used    115
_cell_measurement_temperature    298
_cell_measurement_theta_max      99.99
_cell_measurement_theta_min      2
_cell_volume                     275.317(18)
_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_detector                 'linear position-sensitive detector'
_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            115
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.314
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.159
_exptl_crystal_description       powder
_exptl_crystal_F_000             104.0
_exptl_crystal_recrystallization_method
'Crystallised from n-butanol solution with subsequent evaporation'
_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        99.9919
_pd_meas_2theta_range_min        2.00000
_pd_meas_number_of_points        9800
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.0100002
_pd_proc_2theta_range_max        99.9919
_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     none
_pd_proc_ls_profile_function     'fundamental parameters'
_pd_proc_ls_prof_R_factor        3.46722689
_pd_proc_ls_prof_wR_expected     2.40146159
_pd_proc_ls_prof_wR_factor       4.71172181
_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   1.962
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           fullcycle
_refine_ls_number_constraints    9
_refine_ls_number_parameters     61
_refine_ls_number_restraints     21
_refine_ls_R_I_factor            2.340
_refine_ls_shift/su_max          0.0001
_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           NaOnBu
_cod_original_cell_volume        275.318(19)
_cod_original_sg_symbol_H-M      P4/nmm:2
_cod_original_formula_sum        'C4 H9 Na1 O1'
_cod_database_code               2108752
_publcif_datablock.id            {9cf9a03e-9e0f-43cf-837c-744d608298a4}
_cod_database_fobs_code 2108752