The monoclinic form of 2,9-dichloro-5,12-dihydroquino[2,3-<i>b</i>]acridine-7,14-dithione dimethylacetamide disolvate
Hoki, Tomonori; Senju, Takatoshi; Mizuguchi, Jin; Acta Crystallographica Section E 61 (2005) o1927–o1929; doi:10.1107/S1600536805016624

data_2206038
_publ_section_title
;
 The monoclinic 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              o1927
_journal_page_last               o1929
_journal_paper_doi               10.1107/S1600536805016624
_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           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.446(6)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   14.0463(12)
_cell_length_b                   7.7507(7)
_cell_length_c                   25.092(2)
_cell_measurement_reflns_used    19515
_cell_measurement_temperature    93.1
_cell_measurement_theta_max      68.3
_cell_measurement_theta_min      3.1
_cell_volume                     2731.6(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 0.922
_diffrn_measured_fraction_theta_max 0.922
_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  0.030
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            23140
_diffrn_reflns_theta_full        68.24
_diffrn_reflns_theta_max         68.24
_exptl_absorpt_coefficient_mu    3.845
_exptl_absorpt_correction_T_max  0.681
_exptl_absorpt_correction_T_min  0.321
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1224.00
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.48
_refine_diff_density_min         -0.50
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     350
_refine_ls_number_reflns         4612
_refine_ls_R_factor_gt           0.0444
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0744P)^2^+2.5397P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1365
_reflns_number_gt                3911
_reflns_number_total             4612
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            ob6519.cif
_cod_data_source_block           I
_cod_original_cell_volume        2731.7(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2206038
_cod_database_fobs_code          2206038