Structure and absolute configuration of liquid molecules based on adamantane derivative cocrystallization
Ou, Guang-Chuan; Chen, Hai-Yang; Wang, Qiong; Zhou, Qiang; Zeng, Fei; RSC Advances 12 (2022) 6459–6462; doi:10.1039/D1RA09284G

data_7244497
_publ_section_title
;
 Structure and absolute configuration of liquid molecules based on
 adamantane derivative cocrystallization
;
_journal_issue                   11
_journal_name_full               'RSC Advances'
_journal_page_first              6459
_journal_page_last               6462
_journal_paper_doi               10.1039/D1RA09284G
_journal_volume                  12
_journal_year                    2022
_chemical_formula_sum            'C104 H133 O18'
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_space_group_crystal_system      triclinic
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_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-12-06 deposited with the CCDC.	2022-01-31 downloaded from the CCDC.
;
_cell_angle_alpha                81.001(6)
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_cell_angle_gamma                62.645(5)
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_cell_length_b                   14.479(7)
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_cell_measurement_temperature    296(2)
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_computing_cell_refinement       'Bruker SAINT'
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_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_av_unetI/netI     0.0420
_diffrn_reflns_Laue_measured_fraction_full 0.978
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_diffrn_reflns_limit_h_max       18
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_diffrn_reflns_point_group_measured_fraction_full 0.978
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_exptl_absorpt_coefficient_mu    0.071
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_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.051
_exptl_crystal_description       prism
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_refine_diff_density_max         0.613
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_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
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_refine_ls_R_factor_all          0.1333
_refine_ls_R_factor_gt           0.0972
_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^)+(0.1837P)^2^+1.4072P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_Friedel_coverage         0.000
_reflns_number_gt                6877
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_reflns_threshold_expression     'I > 2\s(I)'
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