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_2108754
_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)5'
_chemical_formula_sum            'C18 H47 Na O6'
_chemical_formula_weight         382.55
_chemical_name_common
'sodium iso-propoxide iso-pentanol pentasolvate'
_chemical_name_systematic
'sodium iso-propoxide iso-pentanol pentasolvate'
_chemical_properties_physical
Air-sensitive,Moisture-sensitive,Hygroscopic,Heat-sensitive
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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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;
2020-04-21 deposited with the CCDC. 2020-04-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_measurement_theta_min      4.1353
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_computing_cell_refinement       'Bruker APEX3 v2016.1-0'
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_computing_publication_material  'shelXle, Mercury, ORTEPIII'
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_diffrn_measured_fraction_theta_max 0.896
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_diffrn_source                   'sealed X-ray tube'
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;
SADABS-2014/5 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            colourless
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_exptl_crystal_description       'flat needle'
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_exptl_transmission_factor_min   0.3918
_refine_diff_density_max         0.222
_refine_diff_density_min         -0.167
_refine_diff_density_rms         0.039
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         1496
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_refine_ls_R_factor_all          0.1569
_refine_ls_R_factor_gt           0.1215
_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^)+(0.1687P)^2^+24.1334P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3399
_refine_ls_wR_factor_ref         0.3669
_reflns_number_gt                987
_reflns_number_total             1496
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ne5003sup1.cif
_cod_data_source_block           NaOiPr_5HOiPr
_cod_original_cell_volume        5376.9(10)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2108754
_publcif_datablock.id            {143609b1-2858-49fb-9c11-3c7ef0bdeaa6}
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.771
_shelx_estimated_absorpt_t_max   0.875
_shelx_res_checksum              24448
_shelx_hkl_checksum              83206
_cod_database_fobs_code 2108754