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_7057578
_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         'C14 H10 O10'
_chemical_formula_sum            'C14 H10 O10'
_chemical_formula_weight         338.23
_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                101.9580(19)
_cell_angle_beta                 96.9215(17)
_cell_angle_gamma                103.4610(19)
_cell_formula_units_Z            1
_cell_length_a                   4.60137(12)
_cell_length_b                   7.6252(2)
_cell_length_c                   9.3955(2)
_cell_measurement_reflns_used    1950
_cell_measurement_temperature    100
_cell_measurement_theta_max      67.80
_cell_measurement_theta_min      4.89
_cell_volume                     308.669(14)
_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      100
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_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  0.0466
_diffrn_reflns_av_unetI/netI     0.0456
_diffrn_reflns_Laue_measured_fraction_full 0.000
_diffrn_reflns_Laue_measured_fraction_max 0.000
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3360
_diffrn_reflns_point_group_measured_fraction_full 0.000
_diffrn_reflns_point_group_measured_fraction_max 0.000
_diffrn_reflns_theta_full        68.170
_diffrn_reflns_theta_max         68.170
_diffrn_reflns_theta_min         4.889
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.400
_exptl_absorpt_correction_T_max  0.932
_exptl_absorpt_correction_T_min  0.713
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.819
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             174.00
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.30
_refine_diff_density_min         -0.38
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.149
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     117
_refine_ls_number_reflns         1107
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0388
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0756P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1092
_refine_ls_wR_factor_ref         0.1221
_reflns_number_gt                934
_reflns_number_total             1107
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c8nj02609b2.cif
_cod_data_source_block           20161028
_cod_depositor_comments
'Adding full bibliography for 7057578--7057579.cif.'
_cod_original_cell_volume        308.666(15)
_cod_database_code               7057578