Taxifolin tubes: crystal engineering and characteristics
Terekhov, Roman P.; Selivanova, Irina A.; Tyukavkina, Nonna A.; Shylov, Genadiy V.; Utenishev, Andrey N.; Porozov, Yuri B.; Acta Crystallographica Section B 75 (2019) –; doi:10.1107/S2052520619000969

data_2108383
_publ_section_title
;
 Taxifolin tubes: crystal engineering and characteristics
;
_journal_coeditor_code           UM5023SUP1
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2052520619000969
_journal_volume                  75
_journal_year                    2019
_chemical_formula_sum            'C15 H12 O9.5'
_chemical_formula_weight         344.24
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 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                 102.634(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.2416(14)
_cell_length_b                   5.2305(3)
_cell_length_c                   25.4061(14)
_cell_measurement_reflns_used    1657
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.7381
_cell_measurement_theta_min      3.2804
_cell_volume                     3013.7(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.9809
_diffrn_measured_fraction_theta_max 0.9735
_diffrn_measurement_device_type  Xcalibur
_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  0.0407
_diffrn_reflns_av_sigmaI/netI    0.1175
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            5773
_diffrn_reflns_theta_full        26.1745
_diffrn_reflns_theta_max         26.17
_diffrn_reflns_theta_min         3.29
_exptl_absorpt_coefficient_mu    0.130
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64132
_exptl_absorpt_process_details   multi-scan
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.350
_refine_diff_density_min         -0.368
_refine_diff_density_rms         0.082
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   2(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         4746
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.1305
_refine_ls_R_factor_gt           0.0705
_refine_ls_shift/su_max          0.056
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0938P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1635
_refine_ls_wR_factor_ref         0.1903
_reflns_number_gt                2823
_reflns_number_total             4746
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            um5023sup1.cif
_cod_data_source_block           I
_cod_depositor_comments
;

2019-09-07
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C30 H24 O19'
_cod_original_formula_weight         688.49
_cod_original_formula_units_Z            4
_cod_original_sg_symbol_H-M      C2
_cod_database_code               2108383
_cod_database_fobs_code 2108383