A cocrystal of friedelan-3β-ol and friedelin (0.75/0.25)
Hoong-Kun Fun; Nawong Boonnak; Suchada Chantrapromma; Acta Crystallographica Section E 63 (2007) o2014–o2016; doi:10.1107/S1600536807013979

data_2212820
_publ_section_title
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 A cocrystal of friedelan-3\b-ol and friedelin (0.75/0.25)
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_journal_coeditor_code           CI2308
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2014
_journal_page_last               o2016
_journal_paper_doi               10.1107/S1600536807013979
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '0.75C30 H51 O , 0.25C30 H50 O'
_chemical_formula_moiety         '0.75C30 H51 O , 0.25C30 H50 O'
_chemical_formula_sum            'C30 H51.5 O'
_chemical_formula_weight         428.16
_chemical_melting_point          .536E-305
_chemical_name_common
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A cocrystal of Friedelan-3\b-ol and Friedelin
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_chemical_name_systematic
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Friedelan-3\b-ol--friedelin co-crystal (0.75/0.25)
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_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.843(2)
_cell_angle_beta                 91.334(2)
_cell_angle_gamma                115.372(2)
_cell_formula_units_Z            2
_cell_length_a                   6.3422(3)
_cell_length_b                   7.3709(4)
_cell_length_c                   29.5443(16)
_cell_measurement_reflns_used    8489
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      31.89
_cell_measurement_theta_min      0.69
_cell_volume                     1247.11(11)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material
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SHELXTL and PLATON (Spek, 2003)
;
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1998)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker SMART APEX2 CCD area-detector'
_diffrn_measurement_method       \w
_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  0.0382
_diffrn_reflns_av_sigmaI/netI    0.0359
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            34607
_diffrn_reflns_theta_full        31.89
_diffrn_reflns_theta_max         31.89
_diffrn_reflns_theta_min         0.69
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.066
_exptl_absorpt_correction_T_max  0.9850
_exptl_absorpt_correction_T_min  0.9614
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.140
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             479
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.57
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.517
_refine_diff_density_min         -0.311
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     597
_refine_ls_number_reflns         8489
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.127
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0527
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0753P)^2^+0.4863P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1385
_refine_ls_wR_factor_ref         0.1446
_reflns_number_gt                8070
_reflns_number_total             8489
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci2308.cif
_cod_data_source_block           I
_cod_depositor_comments
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The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
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_cod_original_formula_sum        'C30 H51.50 O'
_cod_database_code               2212820
_cod_database_fobs_code          2212820