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_1574021
_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         'C29 H44.00 N2 O2'
_chemical_formula_sum            'C29 H44 N2 O2'
_chemical_formula_weight         452.68
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_cell_angle_alpha                90
_cell_angle_beta                 91.5518(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.87660(10)
_cell_length_b                   17.64500(10)
_cell_length_c                   17.20080(10)
_cell_measurement_reflns_used    26404
_cell_measurement_temperature    95
_cell_measurement_theta_max      73.10
_cell_measurement_theta_min      3.55
_cell_volume                     2693.13(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 0.998
_diffrn_measured_fraction_theta_max 0.993
_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  0.026
_diffrn_reflns_av_unetI/netI     0.029
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            38765
_diffrn_reflns_theta_full        71.816
_diffrn_reflns_theta_max         73.281
_diffrn_reflns_theta_min         3.589
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.533
_exptl_absorpt_correction_T_max  0.86
_exptl_absorpt_correction_T_min  0.68
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.116
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             991.991
_exptl_crystal_size_max          0.522
_exptl_crystal_size_mid          0.457
_exptl_crystal_size_min          0.274
_refine_diff_density_max         0.26
_refine_diff_density_min         -0.19
_refine_ls_extinction_coef       158(9)
_refine_ls_extinction_method     'Larson (1970), Equation 22'
_refine_ls_goodness_of_fit_ref   0.9803
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         5365
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0347
_refine_ls_shift/su_max          0.0009605
_refine_ls_shift/su_mean         0.0000986
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.05P)^2^ + 0.99P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0912
_refine_ls_wR_factor_gt          0.0901
_refine_ls_wR_factor_ref         0.0912
_reflns_limit_h_max              10
_reflns_limit_h_min              -10
_reflns_limit_k_max              21
_reflns_limit_k_min              0
_reflns_limit_l_max              21
_reflns_limit_l_min              0
_reflns_number_gt                5138
_reflns_number_total             5365
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   1.83
_oxford_diffrn_Wilson_scale      0.03
_oxford_refine_ls_r_factor_ref   0.0360
_oxford_refine_ls_scale          5.23(8)
_oxford_reflns_number_all        5365
_cod_data_source_file            lt5073.cif
_cod_data_source_block           CBG_TMP
_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/c '
_cod_original_formula_sum        'C29 H44.00 N2 O2'
_cod_database_code               1574021
_oxford_refine_reflns_threshold_expression I>-3.0\s(I)
_oxford_refine_ls_r_factor_all   0.0360
_oxford_refine_ls_wr_factor_all  0.0912