Phase transition and molecular assembly structure of ellagic acid ester derivatives
Tokutomi, Hisashi; Wu, JianYun; Takeda, Takashi; Hoshino, Norihisa; Akutagawa, Tomoyuki; New Journal of Chemistry 42 (2018) 14700–; doi:10.1039/C8NJ02609B

data_7057579
_publ_section_title
;
 Phase transition and molecular assembly structure of ellagic acid ester
 derivatives
;
_journal_issue                   18
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              14700
_journal_paper_doi               10.1039/C8NJ02609B
_journal_volume                  42
_journal_year                    2018
_chemical_formula_moiety         'C30 H30 O12'
_chemical_formula_sum            'C30 H30 O12'
_chemical_formula_weight         582.56
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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_update_record
;
2018-05-26 deposited with the CCDC.
2018-07-18 downloaded from the CCDC.
;
_cell_angle_alpha                84.393(2)
_cell_angle_beta                 85.111(2)
_cell_angle_gamma                87.553(2)
_cell_formula_units_Z            2
_cell_length_a                   5.4510(3)
_cell_length_b                   14.8082(7)
_cell_length_c                   17.0789(7)
_cell_measurement_reflns_used    5644
_cell_measurement_temperature    300
_cell_measurement_theta_max      68.20
_cell_measurement_theta_min      3.00
_cell_volume                     1366.19(11)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.3'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_diffrn_ambient_temperature      300
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.1421
_diffrn_reflns_av_unetI/netI     0.1482
_diffrn_reflns_Laue_measured_fraction_full 0.000
_diffrn_reflns_Laue_measured_fraction_max 0.000
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            18740
_diffrn_reflns_point_group_measured_fraction_full 0.000
_diffrn_reflns_point_group_measured_fraction_max 0.000
_diffrn_reflns_theta_full        68.240
_diffrn_reflns_theta_max         68.240
_diffrn_reflns_theta_min         3.000
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.935
_exptl_absorpt_correction_T_max  0.928
_exptl_absorpt_correction_T_min  0.453
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             612.00
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.50
_refine_diff_density_min         -0.31
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.848
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     379
_refine_ls_number_reflns         4906
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1966
_refine_ls_R_factor_gt           0.1047
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1518P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2367
_refine_ls_wR_factor_ref         0.3152
_reflns_number_gt                1487
_reflns_number_total             4906
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c8nj02609b2.cif
_cod_data_source_block           20161226
_cod_depositor_comments
'Adding full bibliography for 7057578--7057579.cif.'
_cod_original_cell_volume        1366.18(11)
_cod_database_code               7057579