#------------------------------------------------------------------------------
#$Date: 2021-01-26 07:40:26 +0200 (Tue, 26 Jan 2021) $
#$Revision: 261216 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/87/2108753.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_2108753
loop_
_publ_author_name
'Beske, Maurice'
'Cronje, Stephanie'
'Schmidt, Martin U.'
'Tapmeyer, Lukas'
_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         'C5 H11 O1 1-, Na1 1+'
_chemical_formula_sum            'C5 H11 Na O'
_chemical_formula_weight         110.12
_chemical_name_common            'Sodium amyloxide, sodium amylate'
_chemical_name_systematic        'sodium 2-methyl-2-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                   4.4084(2)
_cell_length_b                   4.4084(2)
_cell_length_c                   16.9376(12)
_cell_measurement_reflns_used    143
_cell_measurement_temperature    298
_cell_measurement_theta_max      99.99
_cell_measurement_theta_min      2.00000
_cell_volume                     329.17(3)
_computing_cell_refinement       'TOPAS-Academic (Coelho, 2012)'
_computing_data_collection       'WINXPOW (Stoe & Cie, 2004)'
_computing_data_reduction        'DASH 3.1 (David et al., 2006)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_structure_refinement  'TOPAS-Academic (Coelho, 2012)'
_computing_structure_solution    'DASH 3.1 (David et al., 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            143
_diffrn_source                   'sealed X-Ray tube'
_exptl_absorpt_coefficient_mu    1.154
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.111
_exptl_crystal_description       powder
_exptl_crystal_F_000             120.0
_exptl_crystal_recrystallization_method
'Crystallised from n-pentanol 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 25 terms'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     'fundamental parameters'
_pd_proc_ls_prof_R_factor        3.761
_pd_proc_ls_prof_wR_expected     2.731
_pd_proc_ls_prof_wR_factor       5.355
_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   1.961
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           fullcycle
_refine_ls_number_constraints    4
_refine_ls_number_parameters     72
_refine_ls_number_restraints     26
_refine_ls_R_I_factor            1.608
_refine_ls_shift/su_max          0.001
_refine_ls_weighting_details     w=1/σ[Yobs]²
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            ne5003sup1.cif
_cod_data_source_block           NaOnAm
_cod_original_cell_volume        329.16(4)
_cod_original_sg_symbol_H-M      P4/nmm:2
_cod_original_formula_sum        'C5 H11 Na1 O1'
_cod_database_code               2108753
_publcif_datablock.id            {7683fdef-1a29-47ea-9b79-e049f1eba4fd}
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x, y+1/2, -z '
'-x+1/2, -y+1/2, z '
'-x+1/2, y, z '
'-y, -x, -z '
'-y, x+1/2, -z '
'-y+1/2, -x+1/2, z '
'-y+1/2, x, z '
'y, -x+1/2, z '
'y, x, z '
'y+1/2, -x, -z '
'y+1/2, x+1/2, -z '
'x, -y+1/2, z '
'-x, -y, -z '
'x+1/2, -y, -z '
'x+1/2, y+1/2, -z '
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
_atom_site_U_iso_or_equiv
Na1 Na 2 0.75 0.25 0 1 2.08(12) 0.02630
O1 O 2 0.25 0.25 0.0463(5) 1 2.08(12) 0.02630
C1 C 8 0.171(5) 0.171(5) 0.1088(18) 0.25 7.3(9) 0.09206
H1 H 16 -0.051(17) 0.17(2) 0.111(5) 0.25 8.7(11) 0.11047
C2 C 8 0.299(7) 0.299(7) 0.183(2) 0.25 7.3(9) 0.09206
H2 H 16 0.52(2) 0.26(34) 0.185(6) 0.25 8.7(11) 0.11047
C3 C 8 0.120(6) 0.120(6) 0.258(3) 0.25 7.3(9) 0.09206
H3 H 16 0.15(3) -0.10(4) 0.254(8) 0.25 8.7(11) 0.11047
C4 C 8 0.227(547) 0.227(547) 0.336(30) 0.25 41(31) 0.52287
H4 H 16 0.19(57) 0.44(119) 0.34(13) 0.25 50(37) 0.62745
C5 C 8 0.077(143) 0.077(143) 0.390(35) 0.25 41(31) 0.52287
H5A H 8 0.14(17) 0.14(17) 0.44(4) 0.25 50(37) 0.62745
H5B H 16 0.11(31) -0.14(76) 0.38(13) 0.25 50(37) 0.62745
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
Na1 O1 C1 126
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Na1 O1 2.340(3)
loop_
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