Alkyl-templated cocrystallization of long-chain 1-bromoalkanes by lipid-like ionic liquids.
Musozoda, Muhammadiqboli; Muller, 2nd, Joseph E; Anderson, Grace I.; Boucher, Mairead; Zeller, Matthias; Raymond, Casey C.; Hillesheim, Patrick C.; Mirjafari, Arsalan; Chemical communications (Cambridge, England) 60 (2024) 1723–1726; doi:10.1039/d3cc04834a

data_7132640
_publ_section_title
;
 Alkyl-templated cocrystallization of long-chain 1-bromoalkanes by
 lipid-like ionic liquids.
;
_journal_issue                   13
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              1723
_journal_page_last               1726
_journal_paper_doi               10.1039/d3cc04834a
_journal_volume                  60
_journal_year                    2024
_chemical_formula_sum            'C18 H37 Br'
_chemical_formula_weight         333.38
_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   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2023-09-12 deposited with the CCDC.	2024-01-15 downloaded from the CCDC.
;
_cell_angle_alpha                87.22(3)
_cell_angle_beta                 87.14(3)
_cell_angle_gamma                89.974(19)
_cell_formula_units_Z            4
_cell_length_a                   5.561(3)
_cell_length_b                   7.204(3)
_cell_length_c                   46.69(3)
_cell_measurement_reflns_used    6201
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      81.2825
_cell_measurement_theta_min      2.8538
_cell_volume                     1865.9(17)
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2020)'
_computing_data_collection       'Apex4 v2022.1-1 (Bruker, 2022)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2020)'
_computing_structure_refinement
;  
SHELXL-20189/2 (Sheldrick, 2015a, 2019), 
SHELXLE Rev1554 (H\"ubschle et al., 2011)
;
_computing_structure_solution    'SHELXT (Sheldrick, 2015b)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 7.4074
_diffrn_detector_type
'PhotonIII_C14 charge-integrating and photon counting pixel array'
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.912
_diffrn_measurement_device       'four circle diffractometer'
_diffrn_measurement_device_type  'Bruker AXS D8 Quest'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  'laterally graded multilayer (Goebel) mirror'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0978
_diffrn_reflns_av_unetI/netI     0.1784
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.912
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       57
_diffrn_reflns_limit_l_min       -59
_diffrn_reflns_number            19045
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.912
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         83.304
_diffrn_reflns_theta_min         1.897
_diffrn_source                   'I-mu-S microsource X-ray tube'
_diffrn_source_current           '1.0 mA'
_diffrn_source_voltage           '50 kV'
_exptl_absorpt_coefficient_mu    2.882
_exptl_absorpt_correction_T_max  0.3289
_exptl_absorpt_correction_T_min  0.1712
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.187
_exptl_crystal_description       flake
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.030
_refine_diff_density_max         2.153
_refine_diff_density_min         -1.143
_refine_diff_density_rms         0.175
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         7606
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.1623
_refine_ls_R_factor_gt           0.1220
_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^)+(0.2085P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3285
_refine_ls_wR_factor_ref         0.3586
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3909
_reflns_number_total             7606
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3cc04834a2.cif
_cod_data_source_block           ThiazoleC18BrOleicAcidAcCNEtOH_2_0m
_cod_depositor_comments
'Adding full bibliography for 7132640--7132643.cif.'
_cod_database_code               7132640
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.557
_shelx_estimated_absorpt_t_max   0.919
_shelx_res_checksum              46636
_shelx_hkl_checksum              62617