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_2108755
_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_formula_moiety         'C3 H7 O1 1-, Na 1+, (C3 H8 O1)2'
_chemical_formula_sum            'C9 H23 Na O3'
_chemical_formula_weight         202.26
_chemical_name_common
'sodium propoxide propanol disolvate, sodium n-propanolate n-propanol disolvate'
_chemical_name_systematic        'sodium n-propoxide n-propanol disolvate'
_chemical_properties_physical
Air-sensitive,Moisture-sensitive,Hygroscopic,Heat-sensitive
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
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_audit_update_record
;
2020-04-21 deposited with the CCDC. 2020-04-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.589(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
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_cell_length_c                   24.174(5)
_cell_measurement_reflns_used    328
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      50.91
_cell_measurement_theta_min      3.93
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_computing_cell_refinement       'Bruker APEX3 v2016.1-0'
_computing_data_collection       'Bruker APEX3 v2016.1-0'
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_computing_publication_material  'shelXle, Mercury, ORTEPIII'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
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_diffrn_ambient_temperature      173(2)
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_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'apex2 detector'
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_diffrn_reflns_av_unetI/netI     0.0655
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       22
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_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
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_diffrn_reflns_limit_l_min       -24
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_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.981
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_diffrn_reflns_theta_max         50.907
_diffrn_reflns_theta_min         3.933
_diffrn_source                   'microfocus X-ray tube'
_diffrn_source_type              'Incoatek microfocus tube'
_diffrn_standards_decay_%        0
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_exptl_absorpt_coefficient_mu    0.849
_exptl_absorpt_correction_T_max  0.958
_exptl_absorpt_correction_T_min  0.950
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    0.992
_exptl_crystal_description       needle
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_exptl_transmission_factor_max   0.7500
_exptl_transmission_factor_min   0.5182
_refine_diff_density_max         0.238
_refine_diff_density_min         -0.203
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     114
_refine_ls_number_reflns         1407
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.1246
_refine_ls_R_factor_gt           0.0954
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1483P)^2^+5.7588P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2682
_refine_ls_wR_factor_ref         0.2984
_reflns_number_gt                969
_reflns_number_total             1407
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ne5003sup1.cif
_cod_data_source_block           NaOnPr_2HOnPr
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2108755
_publcif_datablock.id            {edbde792-43b7-4022-b658-0c0d0a4d0744}
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.676
_shelx_estimated_absorpt_t_max   0.959
_shelx_res_checksum              48197
_shelx_hkl_checksum              4677
_cod_database_fobs_code 2108755