Unique crystal structures of donor‒acceptor complexes: crossed arrangement of two charge-transfer columns
Kidowaki, Masatoshi; Tamaoki, Nobuyuki; Chemical Communications  (2003) 290–; doi:10.1039/b207809k

data_7113531
_publ_section_title
;
 Unique crystal structures of donor--acceptor complexes: crossed
 arrangement of two charge-transfer columns
;
_journal_issue                   2
_journal_name_full               'Chemical Communications'
_journal_page_first              290
_journal_paper_doi               10.1039/b207809k
_journal_year                    2003
_chemical_formula_moiety
'C14 H6 O8 S2, C12 H14 N2, 2(C6 H6 O2), 2(H2 O)'
_chemical_formula_sum            'C38 H36 N2 O14 S2'
_chemical_formula_weight         808.83
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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
_cell_angle_alpha                96.15(2)
_cell_angle_beta                 102.40(2)
_cell_angle_gamma                98.27(1)
_cell_formula_units_Z            1
_cell_length_a                   7.129(4)
_cell_length_b                   8.636(5)
_cell_length_c                   15.185(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      14.9
_cell_measurement_theta_min      11.3
_cell_volume                     894.3(9)
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR92
_diffrn_measured_fraction_theta_full 0.9882
_diffrn_measured_fraction_theta_max 0.9882
_diffrn_measurement_device_type  'Enraf-Nonius CAD4'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.013
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3471
_diffrn_reflns_theta_full        69.86
_diffrn_reflns_theta_max         69.86
_diffrn_standards_decay_%        0.037
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.010
_exptl_absorpt_correction_T_max  0.900
_exptl_absorpt_correction_T_min  0.880
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             422
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.428
_refine_diff_density_min         -0.483
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.345
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         3341
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.344
_refine_ls_R_factor_all          0.0616
_refine_ls_R_factor_gt           0.0524
_refine_ls_shift/su_max          0.029
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1637
_refine_ls_wR_factor_ref         0.1694
_reflns_number_gt                2810
_reflns_number_total             3341
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b207809k.txt
_cod_data_source_block           c1_database_code_CSD_191675
_cod_depositor_comments
;
 Adding quotes around the values of the _atom_type_scat_source data item.

 Antanas Vaitkus,
 2018-07-07
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_cod_original_formula_sum        'C38 H36 N2 O14 S2 '
_cod_database_code               7113531