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_7113530
_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_sum            'C58 H46 N4 O18 S4'
_chemical_formula_weight         1215.26
_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'
_cell_angle_alpha                75.84(1)
_cell_angle_beta                 84.34(1)
_cell_angle_gamma                86.28(1)
_cell_formula_units_Z            1
_cell_length_a                   6.866(1)
_cell_length_b                   10.475(2)
_cell_length_c                   18.808(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      26.2
_cell_measurement_theta_min      17.9
_cell_volume                     1304.0(4)
_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 0.9933
_diffrn_measured_fraction_theta_max 0.9933
_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  0.008
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5044
_diffrn_reflns_theta_full        69.93
_diffrn_reflns_theta_max         69.93
_diffrn_standards_decay_%        0.05
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.400
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_correction_T_min  0.732
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             630.0
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.35
_refine_diff_density_min         -0.75
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.238
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     379
_refine_ls_number_reflns         4895
_refine_ls_R_factor_gt           0.0588
_refine_ls_shift/su_max          0.0148
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.06600(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1742
_reflns_number_gt                4547
_reflns_number_total             4895
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b207809k.txt
_cod_data_source_block           c2_database_code_CSD_191674
_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        1304.2(5)
_cod_original_formula_sum        'C58 H46 N4 O18 S4 '
_cod_database_code               7113530