Hexamethoxyamentoflavone trihydrate
Bauri, A. K.; Sabine, Foro; Lindner, Hans J.; Nayak, S. K.; Acta Crystallographica Section E 62 (2006) o2321–o2323; doi:10.1107/S1600536806016539

data_2209242
_publ_section_title
;
 Hexamethoxyamentoflavone trihydrate
;
_journal_coeditor_code           LH2053
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2321
_journal_page_last               o2323
_journal_paper_doi               10.1107/S1600536806016539
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C36 H30 O10, 3H2 O'
_chemical_formula_moiety         'C36 H30 O10, 3H2 O'
_chemical_formula_sum            'C36 H36 O13'
_chemical_formula_weight         676.65
_chemical_melting_point          512
_chemical_name_common            Hexamethoxyamentoflavone
_chemical_name_systematic
;
5,7,4',5'',7'',4'''-hexamethoxy-3',8''-biflavone trihydrate
;
_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                91.950(10)
_cell_angle_beta                 91.130(10)
_cell_angle_gamma                102.400(10)
_cell_formula_units_Z            2
_cell_length_a                   10.2750(10)
_cell_length_b                   11.3980(10)
_cell_length_c                   15.0680(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      20.55
_cell_measurement_theta_min      3.97
_cell_volume                     1721.9(3)
_computing_cell_refinement
;
CAD-4/PC Software
;
_computing_data_collection
;
CAD-4/PC Software (Nonius, 1996)
;
_computing_data_reduction        'REDU4 (Stoe & Cie, 1987)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      299(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0655
_diffrn_reflns_av_sigmaI/netI    0.2821
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       2
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7441
_diffrn_reflns_theta_full        66.91
_diffrn_reflns_theta_max         66.91
_diffrn_reflns_theta_min         2.94
_diffrn_standards_decay_%        3.0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.838
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.514
_refine_diff_density_min         -0.314
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.928
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     448
_refine_ls_number_reflns         6128
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      0.932
_refine_ls_R_factor_all          0.3186
_refine_ls_R_factor_gt           0.0873
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0995P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1836
_refine_ls_wR_factor_ref         0.2689
_reflns_number_gt                1753
_reflns_number_total             6128
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2053.cif
_cod_data_source_block           I
_cod_database_code               2209242
_cod_database_fobs_code          2209242