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_7113529
_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 H4 O2), 2(H2 O)'
_chemical_formula_sum            'C38 H36 N2 O14 S2'
_chemical_formula_weight         808.83
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      7
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 1'
_atom_sites_solution_hydrogens   'geom and d-fourier'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 101.77(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.830(2)
_cell_length_b                   11.920(3)
_cell_length_c                   20.356(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    223.2
_cell_measurement_theta_max      11.4
_cell_measurement_theta_min      9.2
_cell_volume                     1860.0(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0505
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            5232
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.0
_diffrn_standards_decay_%        2.92
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.217
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.364
_refine_diff_density_min         -0.539
_refine_diff_density_rms         0.080
_refine_ls_abs_structure_details 'Flack ,but not accurately'
_refine_ls_abs_structure_Flack   -0.04(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.848
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     517
_refine_ls_number_reflns         4592
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      0.847
_refine_ls_R_factor_all          0.1336
_refine_ls_R_factor_gt           0.0537
_refine_ls_shift/su_max          0.028
_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          0.1298
_refine_ls_wR_factor_ref         0.2019
_reflns_number_gt                1752
_reflns_number_total             4592
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            b207809k.txt
_cod_data_source_block           C3
_cod_depositor_comments
;
 Adding quotes around the values of the _atom_type_scat_source data item.

 Antanas Vaitkus,
 2018-07-07
;
_cod_original_cell_volume        1859.9(8)
_cod_original_formula_sum        'C38 H36 N2 O14 S2 '
_cod_database_code               7113529