Isolable rubidium and caesium derivatives of common organic carbonyl compounds.
Wacker, Jakoba; Lynch, Jennifer R.; Banerjee, Sumanta; Macdonald, Peter A.; Kennedy, Alan R.; Sarkar, Biprajit; Mulvey, Robert E.; Chemical communications (Cambridge, England) 60 (2023) 91–94; doi:10.1039/d3cc05527b

data_7132383
_publ_section_title
;
 Isolable rubidium and caesium derivatives of common organic carbonyl
 compounds.
;
_journal_issue                   1
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              91
_journal_page_last               94
_journal_paper_doi               10.1039/d3cc05527b
_journal_volume                  60
_journal_year                    2023
_chemical_formula_sum            'C20.76 H22.51 Cs O2.19'
_chemical_formula_weight         439.89
_chemical_properties_physical
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
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_audit_update_record
;
2023-09-05 deposited with the CCDC.	2023-11-22 downloaded from the CCDC.
;
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_cell_measurement_theta_min      2.8020
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_computing_publication_material  'SHELXL in WinGX'
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_diffrn_ambient_temperature      160(2)
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_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Rigaku Synergy-i'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0498
_diffrn_reflns_av_unetI/netI     0.0362
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_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -35
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_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        70.000
_diffrn_reflns_theta_max         73.918
_diffrn_reflns_theta_min         3.843
_diffrn_source                   'sealed tube'
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_exptl_absorpt_correction_T_max  0.428
_exptl_absorpt_correction_T_min  0.083
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_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.92a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_description       fragment
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_exptl_crystal_size_min          0.043
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_refine_diff_density_min         -1.570
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         23704
_refine_ls_number_restraints     334
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0611
_refine_ls_R_factor_gt           0.0507
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0886P)^2^+3.9287P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1425
_refine_ls_wR_factor_ref         0.1511
_reflns_Friedel_coverage         0.000
_reflns_number_gt                19131
_reflns_number_total             23704
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           jrl3099
_cod_depositor_comments
'Adding full bibliography for 7132379--7132383.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7132383
_shelx_shelxl_version_number     2018/3
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