2,9-Dichloroquino[2,3-<i>b</i>]acridine-7,14(5<i>H</i>,12<i>H</i>)-dithione dimethylformamide disolvate
Senju, Takatoshi; Hoki, Tomonori; Mizuguchi, Jin; Acta Crystallographica Section E 61 (2005) o1617–o1619; doi:10.1107/S1600536805013334

data_2206033
_publ_section_title
;
 2,9-Dichloroquino[2,3-<i>b</i>]acridine-7,14(5<i>H</i>,12<i>H</i>)-dithione
 dimethylformamide disolvate
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1617
_journal_page_last               o1619
_journal_paper_doi               10.1107/S1600536805013334
_journal_volume                  61
_journal_year                    2005
_chemical_formula_moiety         'C20 H10 Cl2 N2 S2 , 2C3 H7 N O'
_chemical_formula_sum            'C26 H24 Cl2 N4 O2 S2'
_chemical_formula_weight         559.53
_chemical_name_systematic
;
2,9-Dichloroquino[2,3-b]acridine-7,14(5H,12H)-dithione
dimethylformamide disolvate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 123.872(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   33.257(4)
_cell_length_b                   4.2682(6)
_cell_length_c                   21.589(3)
_cell_measurement_reflns_used    9508
_cell_measurement_temperature    93.1
_cell_measurement_theta_max      68.3
_cell_measurement_theta_min      3.2
_cell_volume                     2544.4(6)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction
'CrystalStructure (Rigaku/MSC and Rigaku, 2004)'
_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 0.9186
_diffrn_measured_fraction_theta_max 0.9186
_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  0.028
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            11564
_diffrn_reflns_theta_full        68.24
_diffrn_reflns_theta_max         68.24
_exptl_absorpt_coefficient_mu    4.099
_exptl_absorpt_correction_T_max  0.815
_exptl_absorpt_correction_T_min  0.280
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1160.00
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.40
_refine_diff_density_min         -0.31
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     170
_refine_ls_number_reflns         2123
_refine_ls_R_factor_gt           0.0340
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0528P)^2^+3.2176P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0960
_reflns_number_gt                1947
_reflns_number_total             2123
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            ob6512.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2206033
_cod_database_fobs_code          2206033