A redetermination of 2-(6-diethylamino-3-diethyliminio-3<i>H</i>-xanthen-9-yl)benzoate–ethyl gallate (1/1) at room temperature
Mizuguchi, Jin; Sato, Kazuyuki; Acta Crystallographica Section E 65 (2009) o701–o702; doi:10.1107/S160053680900751X

data_2221498
_publ_section_title
;
 A redetermination of
 2-(6-diethylamino-3-diethyliminio-3<i>H</i>-xanthen-9-yl)benzoate--ethyl
 gallate (1/1) at room temperature
;
_journal_coeditor_code           SJ2586
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o701
_journal_page_last               o702
_journal_paper_doi               10.1107/S160053680900751X
_journal_volume                  65
_journal_year                    2009
_chemical_formula_moiety         'C28 H30 N2 O3, C9 H10 O5'
_chemical_formula_sum            'C37 H40 N2 O8'
_chemical_formula_weight         640.71
_chemical_name_systematic
;
2-(6-diethylamino-3-diethyliminio-3<i>H</i>-xanthen-9-yl)benzoate--ethyl
gallate (1/1)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                85.805(2)
_cell_angle_beta                 87.2020(10)
_cell_angle_gamma                81.9730(10)
_cell_formula_units_Z            2
_cell_length_a                   11.4721(3)
_cell_length_b                   11.8036(3)
_cell_length_c                   12.4816(3)
_cell_measurement_reflns_used    10532
_cell_measurement_temperature    296.1
_cell_measurement_theta_max      68.5
_cell_measurement_theta_min      3.0
_cell_volume                     1667.84(7)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction
;
CrystalStructure (Rigaku/MSC & Rigaku, 2006)
;
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material  'CrystalStructure  (Rigaku/MSC & Rigaku, 2006)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2005)'
_diffrn_measured_fraction_theta_full 0.921
_diffrn_measured_fraction_theta_max 0.921
_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  0.077
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            15046
_diffrn_reflns_theta_full        68.24
_diffrn_reflns_theta_max         68.24
_exptl_absorpt_coefficient_mu    0.735
_exptl_absorpt_correction_T_max  0.863
_exptl_absorpt_correction_T_min  0.851
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             680.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.16
_refine_diff_density_min         -0.19
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.929
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     476
_refine_ls_number_reflns         5610
_refine_ls_number_restraints     31
_refine_ls_R_factor_gt           0.0498
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0812P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1413
_reflns_number_gt                3355
_reflns_number_total             5610
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            sj2586.cif
_cod_data_source_block           I
_cod_database_code               2221498
_cod_database_fobs_code          2221498