(7<i>Z</i>,7'<i>Z</i>)-2,2-Dimethyl-7,7'-(1,2,4-trithiolane-3,5-diylidene)bis[quinolin-8(7<i>H</i>)-one] chloroform disolvate
Chojnacki, Jaroslaw; Skop, Patrycja; Pladzyk, Agnieszka; Nycz, Jacek E.; Acta Crystallographica Section E 63 (2007) o4773–o4774; doi:10.1107/S1600536807058217

data_2216417
_publ_section_title
;(7<i>Z</i>,7'<i>Z</i>)-2,2-Dimethyl-7,7'-(1,2,4-trithiolane-3,5-diylidene)bis[quinolin-8(7<i>H</i>)-one]
 chloroform disolvate
;
_journal_coeditor_code           DN2267
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4773
_journal_page_last               o4774
_journal_paper_doi               10.1107/S1600536807058217
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C22 H14 N2 O2 S3, 2C H Cl3'
_chemical_formula_moiety         'C22 H14 N2 O2 S3, 2(C H Cl3)'
_chemical_formula_sum            'C24 H16 Cl6 N2 O2 S3'
_chemical_formula_weight         673.27
_chemical_name_systematic
;
(7Z,7'Z)-2,2-Dimethyl-7,7'-(1,2,4-trithiolane-3,5-diylidene)bis[quinolin-
8(7H)-one] chloroform 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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 104.149(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.7359(13)
_cell_length_b                   10.6749(6)
_cell_length_c                   11.1128(6)
_cell_measurement_reflns_used    6056
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      1.5
_cell_measurement_theta_min      30.6
_cell_volume                     2730.3(3)
_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction, 2006)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2006)
;
_computing_data_reduction
;
CrysAlis RED (Oxford Diffraction, 2006)
;
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material
'WinGX publication routines (Farrugia, 1999) and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'KM4CCD, Oxford Diffraction'
_diffrn_measurement_method       '0.75\% \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0546
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9483
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26
_diffrn_reflns_theta_min         2.1
_exptl_absorpt_coefficient_mu    0.887
_exptl_absorpt_correction_T_max  0.96305
_exptl_absorpt_correction_T_min  0.86672
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2006)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1360
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.590
_refine_diff_density_min         -0.400
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         2682
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_gt           0.0544
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0530P)^2^+10.8805P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1161
_refine_ls_wR_factor_ref         0.1266
_reflns_number_gt                2357
_reflns_number_total             2682
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn2267.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2216417
_cod_database_fobs_code          2216417