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_7240608
_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         '2(C29 H50 O), C6 H7 O5, H2 O'
_chemical_formula_sum            'C64 H109 O8'
_chemical_formula_weight         1006.51
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_atom_sites_solution_hydrogens   mixed
_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                90
_cell_angle_beta                 90.948(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   77.42(2)
_cell_length_b                   7.6086(18)
_cell_length_c                   9.924(3)
_cell_measurement_reflns_used    2187
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      18.85
_cell_measurement_theta_min      2.57
_cell_volume                     5845(3)
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.3422
_diffrn_reflns_av_unetI/netI     0.2313
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       82
_diffrn_reflns_limit_h_min       -82
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            38307
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        22.238
_diffrn_reflns_theta_max         22.238
_diffrn_reflns_theta_min         2.127
_diffrn_source                   microfocus
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_T_max  0.7447
_exptl_absorpt_correction_T_min  0.4684
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.144
_exptl_crystal_description       prism
_exptl_crystal_F_000             2228
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.268
_refine_diff_density_min         -0.228
_refine_diff_density_rms         0.054
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   -0.13(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.881
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     638
_refine_ls_number_reflns         7367
_refine_ls_number_restraints     41
_refine_ls_restrained_S_all      0.904
_refine_ls_R_factor_all          0.1580
_refine_ls_R_factor_gt           0.0602
_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^)+(0.0139P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0934
_refine_ls_wR_factor_ref         0.1154
_reflns_Friedel_coverage         0.832
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                3517
_reflns_number_total             7367
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce00704h2.cif
_cod_data_source_block           mo_023TB174_0ma_a1a
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               7240608
_shelx_shelxl_version_number     2018/1
_shelx_res_checksum              31410