A low-temperature phase of the 1:1 complex of 2-(6-diethylamino-3-diethyliminio-3<i>H</i>-xanthen-9-yl)benzoate with ethyl gallate at 93K
Mizuguchi, Jin; Acta Crystallographica Section E 64 (2008) o1238–o1239; doi:10.1107/S1600536808016528

data_2218814
_publ_section_title
;
 A low-temperature phase of the 1:1 complex of
 2-(6-diethylamino-3-diethyliminio-3<i>H</i>-xanthen-9-yl)benzoate with
 ethyl gallate at 93K
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1238
_journal_page_last               o1239
_journal_paper_doi               10.1107/S1600536808016528
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C28 H30 N2 O3, C9 H10 O5'
_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-3H-xanthen-9-yl)benzoate--ethyl
3,4,5-trihydroxybenzoate (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                94.1760(7)
_cell_angle_beta                 96.1440(7)
_cell_angle_gamma                93.7790(7)
_cell_formula_units_Z            4
_cell_length_a                   11.3689(2)
_cell_length_b                   16.3654(3)
_cell_length_c                   17.6518(3)
_cell_measurement_reflns_used    23114
_cell_measurement_temperature    93
_cell_measurement_theta_max      68.5
_cell_measurement_theta_min      3.0
_cell_volume                     3247.69(10)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction
;
CrystalStructure (Rigaku/MSC, 2006)
;
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material  'CrystalStructure (Rigaku/MSC, 2006)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla <i>et al.</i>,  2005)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.926
_diffrn_measured_fraction_theta_max 0.926
_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  0.039
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            29633
_diffrn_reflns_theta_full        68.25
_diffrn_reflns_theta_max         68.25
_exptl_absorpt_coefficient_mu    0.755
_exptl_absorpt_correction_T_max  0.860
_exptl_absorpt_correction_T_min  0.810
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1360.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.23
_refine_diff_density_min         -0.25
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.942
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     881
_refine_ls_number_reflns         11011
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0441
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0668P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1151
_reflns_number_gt                7318
_reflns_number_total             11011
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            sj2498.cif
_cod_data_source_block           I
_cod_database_code               2218814
_cod_database_fobs_code          2218814