Crystal Engineering of Nutraceutical Phytosterols: New Cocrystal Solid-Solutions
Prohens, Rafel; Barbas, Rafael; Bofill, Lidia; de Sande, Dafne; Font-Bardia, Merce; CrystEngComm  (2020) –; doi:10.1039/D0CE00704H

data_7240607
_publ_section_title
;
 Crystal Engineering of Nutraceutical Phytosterols: New Cocrystal
 Solid-Solutions
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE00704H
_journal_year                    2020
_chemical_absolute_configuration rm
_chemical_formula_moiety         '4(C29 H50 O), C3 H6 O2, C2 H3 N'
_chemical_formula_sum            'C121 H209 N O6'
_chemical_formula_weight         1773.88
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2020-05-29 deposited with the CCDC.	2020-06-03 downloaded from the CCDC.
;
_cell_angle_alpha                82.962(5)
_cell_angle_beta                 86.112(5)
_cell_angle_gamma                89.740(5)
_cell_formula_units_Z            1
_cell_length_a                   7.581(2)
_cell_length_b                   9.702(3)
_cell_length_c                   36.973(9)
_cell_measurement_reflns_used    4783
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      18.74
_cell_measurement_theta_min      2.51
_cell_volume                     2692.7(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.919
_diffrn_measured_fraction_theta_max 0.890
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1519
_diffrn_reflns_av_unetI/netI     0.4218
_diffrn_reflns_Laue_measured_fraction_full 0.919
_diffrn_reflns_Laue_measured_fraction_max 0.890
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            32223
_diffrn_reflns_point_group_measured_fraction_full 0.919
_diffrn_reflns_point_group_measured_fraction_max 0.890
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.458
_diffrn_reflns_theta_min         2.225
_diffrn_source                   microfocus
_exptl_absorpt_coefficient_mu    0.064
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6155
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.094
_exptl_crystal_description       prism
_exptl_crystal_F_000             990
_exptl_crystal_size_max          0.278
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.096
_refine_diff_density_max         0.637
_refine_diff_density_min         -0.558
_refine_diff_density_rms         0.074
_refine_ls_abs_structure_details
;
 Refined as a perfect inversion twin.
;
_refine_ls_abs_structure_Flack   0.5
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.314
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1145
_refine_ls_number_reflns         16659
_refine_ls_number_restraints     61
_refine_ls_restrained_S_all      1.340
_refine_ls_R_factor_all          0.1676
_refine_ls_R_factor_gt           0.1056
_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^)+(0.0002P)^2^+9.1227P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1872
_refine_ls_wR_factor_ref         0.2302
_reflns_Friedel_coverage         1.000
_reflns_Friedel_fraction_full    0.919
_reflns_Friedel_fraction_max     0.890
_reflns_number_gt                12602
_reflns_number_total             16659
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce00704h2.cif
_cod_data_source_block           mo_023tb130_0m_a1b
_cod_database_code               7240607
_shelx_shelxl_version_number     2018/1
_shelx_res_checksum              27224