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_1574022
_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_formula_moiety         'C25 H42.00 N2 O2'
_chemical_formula_sum            'C25 H42 N2 O2'
_chemical_formula_weight         402.62
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_cell_angle_alpha                90
_cell_angle_beta                 111.2361(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.70470(10)
_cell_length_b                   26.74870(10)
_cell_length_c                   11.06270(10)
_cell_measurement_reflns_used    52653
_cell_measurement_temperature    95
_cell_measurement_theta_max      73.09
_cell_measurement_theta_min      4.57
_cell_volume                     2400.92(4)
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.067
_diffrn_reflns_av_unetI/netI     0.046
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            84442
_diffrn_reflns_theta_full        73.286
_diffrn_reflns_theta_max         73.286
_diffrn_reflns_theta_min         3.304
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.538
_exptl_absorpt_correction_T_max  0.89
_exptl_absorpt_correction_T_min  0.18
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.114
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             888.000
_exptl_crystal_size_max          0.532
_exptl_crystal_size_mid          0.438
_exptl_crystal_size_min          0.213
_refine_diff_density_max         0.52
_refine_diff_density_min         -0.39
_refine_ls_extinction_coef       28(7)
_refine_ls_extinction_method     'Larson (1970), Equation 22'
_refine_ls_goodness_of_fit_ref   0.8694
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         4796
_refine_ls_number_restraints     82
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0463
_refine_ls_shift/su_max          0.0075411
_refine_ls_shift/su_mean         0.0003060
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.08P)^2^ + 1.67P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1278
_refine_ls_wR_factor_gt          0.1266
_refine_ls_wR_factor_ref         0.1278
_reflns_limit_h_max              10
_reflns_limit_h_min              -10
_reflns_limit_k_max              33
_reflns_limit_k_min              0
_reflns_limit_l_max              13
_reflns_limit_l_min              0
_reflns_number_gt                4652
_reflns_number_total             4796
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   1.77
_oxford_diffrn_Wilson_scale      0.08
_oxford_refine_ls_r_factor_ref   0.0473
_oxford_refine_ls_scale          3.66(6)
_oxford_reflns_number_all        4796
_cod_data_source_file            lt5073.cif
_cod_data_source_block           CBG_PIP
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/n '
_cod_original_formula_sum        'C25 H42.00 N2 O2'
_cod_database_code               1574022
_oxford_refine_reflns_threshold_expression I>-3.0\s(I)
_oxford_refine_ls_r_factor_all   0.0473
_oxford_refine_ls_wr_factor_all  0.1278