8,14-Secogammacera-7,14(27)-diene-3,21-dione–8,14-secogammacera-7,14-diene-3,21-dione (1.5/0.5) from the bark of <i>Lansium domesticum</i> Corr.
Tjokronegero, Roekmi-ati; Mayanti, Tri; Supratman, Unang; Mukhtar, Mat Ropi; Ng, Seik Weng; Acta Crystallographica Section E 65 (2009) o1448–; doi:10.1107/S1600536809019710

data_2222168
_publ_section_title
;8,14-Secogammacera-7,14(27)-diene-3,21-dione--8,14-secogammacera-7,14-diene-3,21-dione
 (1.5/0.5) from the bark of <i>Lansium domesticum</i> Corr.
;
_journal_coeditor_code           TK2453
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1448
_journal_paper_doi               10.1107/S1600536809019710
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '1.5C30 H46 O4, 0.5C30 H46 O4'
_chemical_formula_moiety         '1.5(C30 H46 O4), 0.5(C30 H46 O4)'
_chemical_formula_sum            'C60 H92 O4'
_chemical_formula_weight         877.34
_chemical_name_systematic
;
8,14-Secogammacera-7,14(27)-diene-3,21-dione--8,14-secogammacera-7,14-diene-\
3,21-dione (1.5/0.5)
;
_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           SHELXL-97
_cell_angle_alpha                107.4840(10)
_cell_angle_beta                 90.2490(10)
_cell_angle_gamma                104.8710(10)
_cell_formula_units_Z            1
_cell_length_a                   8.4522(2)
_cell_length_b                   11.7144(2)
_cell_length_c                   14.1292(3)
_cell_measurement_reflns_used    4429
_cell_measurement_temperature    118(2)
_cell_measurement_theta_max      28.2
_cell_measurement_theta_min      2.5
_cell_volume                     1284.60(5)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker SMART APEX'
_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  0.032
_diffrn_reflns_av_sigmaI/netI    0.048
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9450
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         1.5
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.068
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.134
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Irregular fragment'
_exptl_crystal_F_000             484
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.51
_refine_diff_density_min         -0.41
_refine_ls_abs_structure_details 'Friedel pairs were merged'
_refine_ls_extinction_coef       0.034(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.12
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     603
_refine_ls_number_reflns         4459
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      1.12
_refine_ls_R_factor_all          0.092
_refine_ls_R_factor_gt           0.084
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1369P)^2^+1.7886P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.242
_refine_ls_wR_factor_ref         0.249
_reflns_number_gt                3954
_reflns_number_total             4459
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2453.cif
_cod_data_source_block           I
_cod_depositor_comments
;
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.

'_exptl_absorpt_correction_type' value 'None' changed to
'none' 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.

'_exptl_absorpt_correction_type' value 'None' changed to
'none' 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 
;
_cod_database_code               2222168
_cod_database_fobs_code          2222168