Using synchrotron high-resolution powder X-ray diffraction for the structure determination of a new cocrystal formed by two active principle ingredients.
Guerain, Mathieu; Correia, Natalia T.; Roca-Paixão, Luisa; Chevreau, Hubert; Affouard, Frederic; Acta crystallographica. Section C, Structural chemistry 80 (2024) 37–42; doi:10.1107/S2053229624000639

data_2312397
_publ_section_title
;
 Using synchrotron high-resolution powder X-ray diffraction for the
 structure determination of a new cocrystal formed by two active principle
 ingredients.
;
_journal_coeditor_code           OJ3014
_journal_issue                   'Pt 2'
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_page_first              37
_journal_page_last               42
_journal_paper_doi               10.1107/S2053229624000639
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          'C15 H12 N2 O, C14 H14 O3'
_chemical_formula_moiety         'C15 H12 N2 O, C14 H14 O3'
_chemical_formula_sum            'C29 H26 N2 O4'
_chemical_formula_weight         466.5
_chemical_name_common
;
Carbamazepine--<i>S</i>-naproxen (1/1)
;
_chemical_name_systematic
;2-Azatricyclo[9.4.0.0^3,8^]pentadeca-1(11),3,5,7,9,12,14-heptaene-2-carboxamide;
(2<i>S</i>)-2-(6-methoxynaphthalen-2-yl)propanoic acid
;
_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_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   33.5486(9)
_cell_length_b                   26.4223(6)
_cell_length_c                   5.36515(10)
_cell_measurement_temperature    293
_cell_volume                     4755.84(19)
_diffrn_ambient_temperature      293
_diffrn_measurement_device       synchrotron
_diffrn_measurement_device_type  synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.67132
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    0.077
_exptl_crystal_density_diffrn    1.3032
_exptl_crystal_F_000             1968
_pd_char_colour                  white
_pd_meas_2theta_range_inc        0.004
_pd_meas_2theta_range_max        20.000
_pd_meas_2theta_range_min        1.500
_pd_meas_number_of_points        4626
_pd_proc_2theta_range_inc        0.004
_pd_proc_2theta_range_max        20
_pd_proc_2theta_range_min        1.5
_pd_proc_ls_background_function  '8 Legendre polynoms'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.041290
_pd_proc_ls_prof_wR_expected     0.016852
_pd_proc_ls_prof_wR_factor       0.058747
_refine_ls_goodness_of_fit_all   3.4864
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    0
_refine_ls_number_parameters     18
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0597
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0777
_refine_ls_wR_factor_gt          0.0775
_cod_data_source_file            oj3014.cif
_cod_data_source_block           I
_cod_depositor_comments
;

2025-06-24
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C58 H52 N4 O8'
_cod_original_formula_weight         933.1
_cod_original_formula_units_Z            4
_cod_original_cell_volume        4755.83(19)
_cod_original_sg_symbol_Hall     'P 2xab;2ybc;2zac'
_cod_database_code               2312397