Surface analysis of cannabigerol cocrystals: linking crystal structure to enhanced properties.
Zmeškalová, Eliška; Stara, František; Havlůjová, Tereza; Šoóš, Miroslav; IUCrJ 12 (2025) –; doi:10.1107/S2052252525001009

data_1574023
_publ_section_title
;
 Surface analysis of cannabigerol cocrystals: linking crystal structure to
 enhanced properties.
;
_journal_coeditor_code           LT5073
_journal_issue                   2
_journal_name_full               IUCrJ
_journal_paper_doi               10.1107/S2052252525001009
_journal_volume                  12
_journal_year                    2025
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C21 H32 O2'
_chemical_formula_sum            'C21 H32 O2'
_chemical_formula_weight         316.48
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.50730(10)
_cell_length_b                   11.49010(10)
_cell_length_c                   36.7494(3)
_cell_measurement_reflns_used    18410
_cell_measurement_temperature    95
_cell_measurement_theta_max      74
_cell_measurement_theta_min      4
_cell_volume                     1903.23(5)
_computing_cell_refinement
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_computing_data_collection       'SuperNova, (Oxford Diffraction, 2010)'
_computing_data_reduction
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      95
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'focussing mirrors'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.043
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            31358
_diffrn_reflns_theta_full        72.766
_diffrn_reflns_theta_max         74.251
_diffrn_reflns_theta_min         4.031
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.529
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.51
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.104
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.787
_exptl_crystal_size_mid          0.218
_exptl_crystal_size_min          0.104
_refine_diff_density_max         0.27
_refine_diff_density_min         -0.20
_refine_ls_abs_structure_details
; 
 Parsons, Flack & Wagner (2013), 
 1496 Friedel Pairs 
;
_refine_ls_abs_structure_Flack   0.04(7)
_refine_ls_extinction_coef       50(5)
_refine_ls_extinction_method     'Larson (1970), Equation 22'
_refine_ls_goodness_of_fit_ref   0.9908
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         3869
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0370
_refine_ls_shift/su_max          0.0005660
_refine_ls_shift/su_mean         0.0000561
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.02P)^2^ + 1.92P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0959
_refine_ls_wR_factor_gt          0.0955
_refine_ls_wR_factor_ref         0.0959
_reflns_limit_h_max              5
_reflns_limit_h_min              -5
_reflns_limit_k_max              14
_reflns_limit_k_min              0
_reflns_limit_l_max              45
_reflns_limit_l_min              0
_reflns_number_gt                3798
_reflns_number_total             3871
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   1.29
_oxford_diffrn_Wilson_scale      0.02
_oxford_refine_ls_r_factor_ref   0.0377
_oxford_refine_ls_scale          8.4(3)
_oxford_reflns_number_all        3869
_cod_data_source_file            lt5073.cif
_cod_data_source_block           CBG_I
_cod_original_sg_symbol_H-M      'P 21 21 21 '
_cod_database_code               1574023
_oxford_refine_reflns_threshold_expression_ref I>-3.0\s(I)
_oxford_hooft_y                  -0.01(6)
_oxford_bijvoet_difference       0.04(7)
_oxford_refined_flack_x          0.0(3)