4,5,7-Trimethoxy-2-methyl-3-(2,4,5-trimethoxyphenyl)-1-[3-(2,4,5-trimethoxyphenyl)pentan-2-yl]indane acetone 0.858-solvate
Liu, Chang; Xu, Guangyu; Acta Crystallographica Section E 65 (2009) o1379–; doi:10.1107/S1600536809018613

data_2221999
_publ_section_title
;4,5,7-Trimethoxy-2-methyl-3-(2,4,5-trimethoxyphenyl)-1-[3-(2,4,5-trimethoxyphenyl)pentan-2-yl]indane
 acetone 0.858-solvate
;
_journal_coeditor_code           FB2143
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1379
_journal_paper_doi               10.1107/S1600536809018613
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C36 H48 09, 0.858C3 H6 O'
_chemical_formula_moiety         '(C36 H48 09), 0.858(C3 H6 O)'
_chemical_formula_sum            'C38.574 H53.148 O9.858'
_chemical_formula_weight         674.57
_chemical_melting_point          408
_chemical_name_systematic
;
4,5,7-Trimethoxy-2-methyl-3-(2,4,5-trimethoxyphenyl)-1-[3-(2,4,5-
trimethoxyphenyl)pentan-2-yl]indane acetone 0.858-solvate
;
_space_group_IT_number           2
_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                87.757(2)
_cell_angle_beta                 80.09000(10)
_cell_angle_gamma                76.02200(10)
_cell_formula_units_Z            2
_cell_length_a                   8.9234(10)
_cell_length_b                   13.2672(14)
_cell_length_c                   16.3992(18)
_cell_measurement_reflns_used    2731
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.793
_cell_measurement_theta_min      2.522
_cell_volume                     1855.9(4)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX area-detector'
_diffrn_measurement_method       '\f and \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  0.0285
_diffrn_reflns_av_sigmaI/netI    0.0617
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9730
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.58
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_T_max  0.9974
_exptl_absorpt_correction_T_min  0.9589
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1998)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.207
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             727
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.400
_refine_diff_density_min         -0.241
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     495
_refine_ls_number_reflns         6438
_refine_ls_number_restraints     84
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.1057
_refine_ls_R_factor_gt           0.0548
_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^)+(0.0748P)^2^+0.7819P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1354
_refine_ls_wR_factor_ref         0.1740
_reflns_number_gt                3660
_reflns_number_total             6438
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fb2143.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.

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 
;
_cod_database_code               2221999
_cod_database_fobs_code          2221999