3,3'-Bis(3,4,5-trimethoxybenzoyl)-1,1'-(<i>o</i>-phenylene)dithiourea ethanol solvate
Du, Hai-Tang; Du, Hai-Jun; Acta Crystallographica Section E 64 (2008) o1632–o1633; doi:10.1107/S1600536808023556

data_2219053
_publ_section_title
;
 3,3'-Bis(3,4,5-trimethoxybenzoyl)-1,1'-(<i>o</i>-phenylene)dithiourea
 ethanol solvate
;
_journal_coeditor_code           HK2504
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1632
_journal_page_last               o1633
_journal_paper_doi               10.1107/S1600536808023556
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C28 H30 N4 O8 S2, C2 H6 O1'
_chemical_formula_moiety         'C28 H30 N4 O8 S2, C2 H6 O1'
_chemical_formula_sum            'C30 H36 N4 O9 S2'
_chemical_formula_weight         660.75
_chemical_melting_point          475
_chemical_name_systematic
;3,3'-Bis(3,4,5-trimethoxybenzoyl)-1,1'-(o-phenylene)dithiourea ethanol
 solvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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_creation_method           SHELXL-97
_cell_angle_alpha                67.113(10)
_cell_angle_beta                 73.069(9)
_cell_angle_gamma                78.210(12)
_cell_formula_units_Z            2
_cell_length_a                   7.7619(15)
_cell_length_b                   14.473(3)
_cell_length_c                   15.810(3)
_cell_measurement_reflns_used    4542
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.2
_cell_measurement_theta_min      2.4
_cell_volume                     1556.9(5)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Rigaku Saturn CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_av_sigmaI/netI    0.0610
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            18692
_diffrn_reflns_theta_full        27.23
_diffrn_reflns_theta_max         27.23
_diffrn_reflns_theta_min         2.45
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.232
_exptl_absorpt_correction_T_max  0.9772
_exptl_absorpt_correction_T_min  0.9683
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku/MSC, 2005)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.262
_refine_diff_density_min         -0.319
_refine_ls_extinction_coef       0.0140(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         6824
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0499
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0441P)^2^+0.4672P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1065
_refine_ls_wR_factor_ref         0.1153
_reflns_number_gt                5694
_reflns_number_total             6824
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2504.cif
_cod_data_source_block           I
_cod_database_code               2219053
_cod_database_fobs_code          2219053