The triclinic form of 2,9-dichloro-5,12-dihydroquino[2,3-<i>b</i>]acridine-7,14-dithione dimethylacetamide disolvate
Senju, Takatoshi; Hoki, Tomonori; Mizuguchi, Jin; Acta Crystallographica Section E 61 (2005) o1930–o1932; doi:10.1107/S1600536805016636

data_2206039
_publ_section_title
;
 The triclinic form of
 2,9-dichloro-5,12-dihydroquino[2,3-<i>b</i>]acridine-7,14-dithione
 dimethylacetamide disolvate
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1930
_journal_page_last               o1932
_journal_paper_doi               10.1107/S1600536805016636
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C20 H10 Cl2 N2 S2 , 2C4 H9 N O'
_chemical_formula_moiety         'C20 H10 Cl2 N2 S2 , 2C4 H9 N O'
_chemical_formula_sum            'C28 H28 Cl2 N4 O2 S2'
_chemical_formula_weight         587.58
_chemical_name_systematic
;
2,9-dichloro-5,12-dihydroquino[2,3-b]acridine-
7,14-dithione dimethylacetamide disolvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                104.32(2)
_cell_angle_beta                 96.91(2)
_cell_angle_gamma                107.369(18)
_cell_formula_units_Z            1
_cell_length_a                   7.156(2)
_cell_length_b                   8.941(3)
_cell_length_c                   11.487(4)
_cell_measurement_reflns_used    5253
_cell_measurement_temperature    93.1
_cell_measurement_theta_max      68.0
_cell_measurement_theta_min      4.1
_cell_volume                     664.5(4)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2005)'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material  CrystalStructure
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.892
_diffrn_measured_fraction_theta_max 0.892
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID-F imaging-plate'
_diffrn_measurement_method       '72 frames, \D \w = 10\%'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.039
_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       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5955
_diffrn_reflns_theta_full        68.11
_diffrn_reflns_theta_max         68.11
_exptl_absorpt_coefficient_mu    3.951
_exptl_absorpt_correction_T_max  0.729
_exptl_absorpt_correction_T_min  0.281
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             306.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.46
_refine_diff_density_min         -0.53
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.181
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     171
_refine_ls_number_reflns         2164
_refine_ls_R_factor_gt           0.0608
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1319P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2165
_reflns_number_gt                1551
_reflns_number_total             2164
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            ob6520.cif
_cod_data_source_block           I
_cod_database_code               2206039