Dithizone and Its oxidation products: a DFT, spectroscopic, and X-ray structural study.
von Eschwege, Karel G.; Conradie, Jeanet; Kuhn, Annemarie; The journal of physical chemistry. A 115 (2011) 14637–14646; doi:10.1021/jp208212e

data_1501774
_publ_section_title
;
 Dithizone and Its oxidation products: a DFT, spectroscopic, and X-ray
 structural study.
;
_journal_issue                   51
_journal_name_full               'The journal of physical chemistry. A'
_journal_page_first              14637
_journal_page_last               14646
_journal_paper_doi               10.1021/jp208212e
_journal_volume                  115
_journal_year                    2011
_chemical_formula_sum            'C29 H25 F4 N8 S2'
_chemical_formula_weight         627.70
_space_group_IT_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                73.674(2)
_cell_angle_beta                 85.270(2)
_cell_angle_gamma                76.176(2)
_cell_formula_units_Z            2
_cell_length_a                   7.6537(3)
_cell_length_b                   12.4352(6)
_cell_length_c                   16.3279(7)
_cell_measurement_temperature    100(2)
_cell_volume                     1447.96(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0536
_diffrn_reflns_av_sigmaI/netI    0.0668
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            26267
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.30
_exptl_absorpt_coefficient_mu    0.245
_exptl_absorpt_correction_T_max  0.9878
_exptl_absorpt_correction_T_min  0.9190
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             650
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.730
_refine_diff_density_min         -0.508
_refine_diff_density_rms         0.161
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         7145
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.1060
_refine_ls_R_factor_gt           0.0626
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1221P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1716
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp208212e_si_002.cif
_cod_data_source_block           9lak1_0m
_cod_original_formula_sum        'C14.50 H13.50 F2 N4 S'
_cod_database_code               1501774