The hetero-cubane structures of the heavy alkali metal tert-amyloxides [MOCMe<sub>2</sub>Et]<sub>4</sub> (M = K, Rb, Cs).
Kaiser, Maximillian; Klett, Jan; Dalton transactions (Cambridge, England : 2003) 47 (2018) 12582–12586; doi:10.1039/c8dt01545g

data_7046525
_publ_section_title
;
 The hetero-cubane structures of the heavy alkali metal tert-amyloxides
 [MOCMe<sub>2</sub>Et]<sub>4</sub> (M = K, Rb, Cs).
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12582
_journal_page_last               12586
_journal_paper_doi               10.1039/c8dt01545g
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C5 H11 K O'
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_chemical_properties_physical    Moisture-sensitive
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_space_group_IT_number           114
_space_group_name_Hall           'P -4 2n'
_space_group_name_H-M_alt        'P -4 21 c'
_symmetry_space_group_name_Hall  'P -4 2n'
_symmetry_space_group_name_H-M   'P -4 21 c'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2018-05-30 deposited with the CCDC.
2018-05-31 downloaded from the CCDC.
;
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_cell_angle_gamma                90
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_cell_length_c                   20.346(3)
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_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Smart'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_av_unetI/netI     0.0214
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'Re-crystallisation from solvent: n-hexane'
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_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.30(5)
_refine_ls_extinction_method     none
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_refine_ls_restrained_S_all      1.128
_refine_ls_R_factor_all          0.0228
_refine_ls_R_factor_gt           0.0222
_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^)+(0.0274P)^2^+0.1681P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0568
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_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                1629
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_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments
'Adding full bibliography for 7046525--7046528.cif.'
_cod_database_code               7046525
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