Understanding the effects of targeted modifications on the 1 : 2 Choline And GEranate structure.
Dobre, Ana; Koutsoukos, Spyridon; Philippi, Frederik; Rauber, Daniel; Kay, Christopher W. M.; Palumbo, Oriele; Roessler, Maxie M.; Welton, Tom; Physical chemistry chemical physics : PCCP 26 (2024) 8858–8872; doi:10.1039/d3cp05271k

data_7248220
_publ_section_title
;
 Understanding the effects of targeted modifications on the
 1&#x2009;:&#x2009;2 Choline And GEranate structure.
;
_journal_issue                   11
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              8858
_journal_page_last               8872
_journal_paper_doi               10.1039/d3cp05271k
_journal_volume                  26
_journal_year                    2024
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C10 H17 N O3, C5 H14 N O, 1.25(C2 H6 O)'
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_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_atom_sites_solution_hydrogens   mixed
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_audit_update_record
;
2023-07-21 deposited with the CCDC.	2024-02-22 downloaded from the CCDC.
;
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_cell_angle_gamma                90
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_computing_cell_refinement       'CrysAlisPro, Rigaku OD'
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_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2017)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2017)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.0382
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.820
_diffrn_measurement_device_type  'Agilent Xcalibur 3 E'
_diffrn_measurement_method       'omega scans'
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_diffrn_reflns_limit_k_min       -22
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_diffrn_reflns_limit_l_min       -4
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.227
_diffrn_reflns_theta_min         2.818
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.085
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_exptl_absorpt_process_details
; 
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.177
_exptl_crystal_description       needles
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_exptl_crystal_size_max          0.484
_exptl_crystal_size_mid          0.074
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.154
_refine_diff_density_min         -0.160
_refine_diff_density_rms         0.039
_refine_ls_abs_structure_details
; 
 Flack x determined using 479 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   -1.5(10)
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         3016
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.956
_refine_ls_R_factor_all          0.0876
_refine_ls_R_factor_gt           0.0502
_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^)+(0.0489P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0944
_refine_ls_wR_factor_ref         0.1067
_reflns_Friedel_coverage         0.330
_reflns_Friedel_fraction_full    0.453
_reflns_Friedel_fraction_max     0.328
_reflns_number_gt                1990
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3cp05271k2.cif
_cod_data_source_block           Ch_TEMPO-COO
_cod_depositor_comments          'Adding full bibliography for 7248220.cif.'
_cod_original_formula_sum        'C17.50 H38.50 N2 O5.25'
_cod_database_code               7248220
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              35212
_shelx_hkl_checksum              26031
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