#------------------------------------------------------------------------------
#$Date: 2021-01-26 07:40:26 +0200 (Tue, 26 Jan 2021) $
#$Revision: 261216 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/87/2108751.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_2108751
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         'C3 H7 O1 1-, Na1 1+'
_chemical_formula_sum            'C3 H7 Na O'
_chemical_formula_weight         82.08
_chemical_name_common            'Sodium propoxide, Sodium propanolate'
_chemical_name_systematic        'sodium 1-propoxide'
_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                   4.38439(5)
_cell_length_b                   4.38439(5)
_cell_length_c                   12.1431(3)
_cell_measurement_reflns_used    101
_cell_measurement_temperature    298
_cell_measurement_theta_max      99.99
_cell_measurement_theta_min      2
_cell_volume                     233.425(7)
_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            101
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.473
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.168
_exptl_crystal_description       powder
_exptl_crystal_F_000             88.0
_exptl_crystal_recrystallization_method
'Crystallised from n-propanol 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        3.727
_pd_proc_ls_prof_wR_expected     2.954
_pd_proc_ls_prof_wR_factor       4.793
_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   1.622
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           fullcycle
_refine_ls_number_constraints    7
_refine_ls_number_parameters     56
_refine_ls_number_restraints     11
_refine_ls_R_I_factor            1.647
_refine_ls_shift/su_max          0.0001
_refine_ls_weighting_details     w=1/σ[Yobs]²
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            ne5003sup1.cif
_cod_data_source_block           NaOnPr
_cod_original_cell_volume        233.426(8)
_cod_original_sg_symbol_H-M      P4/nmm:2
_cod_original_formula_sum        'C3 H7 Na1 O1'
_cod_database_code               2108751
_publcif_datablock.id            {9176d84f-6f2d-45ac-a782-11ece4fa20f6}
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 2.34(7) 0.02969
O1 O 2 0.25 0.25 0.0728(4) 1 2.34(7) 0.02969
C1 C 8 0.206(9) 0.206(9) 0.1786(18) 0.25 11.0(9) 0.13921
H1 H 16 0.247(1056) 0.002(58) 0.197(10) 0.25 13.2(11) 0.16705
C2 C 8 0.416(9) 0.416(9) 0.247(3) 0.25 11.0(9) 0.13921
H2 H 16 0.63(4) 0.37(3) 0.229(14) 0.25 13.2(11) 0.16705
C3 C 8 0.357(7) 0.357(7) 0.374(5) 0.25 11.0(9) 0.13921
H3A H 8 0.49(3) 0.49(3) 0.419(19) 0.25 13.2(11) 0.16705
H3B H 16 0.40(5) 0.14(6) 0.39(2) 0.25 13.2(11) 0.16705
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
Na1 O1 C1 120
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Na1 O1 2.3637(18)
loop_
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