A cocrystal of 3α-hydroxytirucalla-8,24-dien-21-oic acid and 3β-fluorotirucalla-7,24-dien-21-oic acid (0.897:0.103)
Yousuf, S.; Kamdem, R. S. T.; Wafo, P.; Ngadjui, B. T.; Fun, Hoong-Kun; Acta Crystallographica Section E 67 (2011) o1015–o1016; doi:10.1107/S1600536811011159

data_2229827
_publ_section_title
;
 A cocrystal of 3\a-hydroxytirucalla-8,24-dien-21-oic acid and
 3\b-fluorotirucalla-7,24-dien-21-oic acid (0.897:0.103)
;
_journal_coeditor_code           RZ2572
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1015
_journal_page_last               o1016
_journal_paper_doi               10.1107/S1600536811011159
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '0.897C30 H48 O3 , 0.103C30 H47 O2 F'
_chemical_formula_moiety         'C30 H46.90 F0.10 O2.90'
_chemical_formula_sum            'C30 H46.9 F0.1 O2.9'
_chemical_formula_weight         455.88
_chemical_name_common            Triterpen
_chemical_name_systematic
;
3\a-Hydroxytirucalla-8,24-dien-21-oic acid--
3\b-fluorotirucalla-7,24-dien-21-oic acid (0.897:0.103)
;
_space_group_IT_number           152
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 31 2"'
_symmetry_space_group_name_H-M   'P 31 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   11.2868(9)
_cell_length_b                   11.2868(9)
_cell_length_c                   36.446(3)
_cell_measurement_reflns_used    10350
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.05
_cell_measurement_theta_min      2.08
_cell_volume                     4020.9(6)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
;
Bruker SMART APEXII DUO CCD area-detector diffractometer
;
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1045
_diffrn_reflns_av_sigmaI/netI    0.0454
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            27808
_diffrn_reflns_theta_full        30.05
_diffrn_reflns_theta_max         30.05
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_T_max  0.9911
_exptl_absorpt_correction_T_min  0.9797
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2009)'
_exptl_crystal_colour            Colourles
_exptl_crystal_density_diffrn    1.130
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1506
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.386
_refine_diff_density_min         -0.334
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.176
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         4454
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.176
_refine_ls_R_factor_all          0.0598
_refine_ls_R_factor_gt           0.0584
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0644P)^2^+1.6942P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1520
_refine_ls_wR_factor_ref         0.1528
_reflns_number_gt                4347
_reflns_number_total             4454
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rz2572.cif
_cod_data_source_block           I
_cod_original_cell_volume        4020.9(5)
_cod_original_sg_symbol_Hall     'p 31 2"'
_cod_original_formula_sum        'C30 H46.90 F0.10 O2.90'
_cod_database_code               2229827
_cod_database_fobs_code          2229827