2-[4,5-Bis(ethylsulfanyl)-1,3-dithiol-2-ylidene]-5-(4-methoxyphenyl)-5<i>H</i>-1,3-dithiolo[4,5-<i>c</i>]pyrrole
Leng, Feng-Shou; Li, Bao; Yin, Bing-Zhu; Wu, Li-Xin; Acta Crystallographica Section E 65 (2009) o3092–; doi:10.1107/S1600536809047424

data_2224164
_publ_section_title
2-[4,5-Bis(ethylsulfanyl)-1,3-dithiol-2-ylidene]-5-(4-methoxyphenyl)-5<i>H</i>-1,3-dithiolo[4,5-<i>c</i>]pyrrole
_journal_coeditor_code           CV2638
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3092
_journal_paper_doi               10.1107/S1600536809047424
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C19 H19 N O S6'
_chemical_formula_moiety         'C19 H19 N O S6'
_chemical_formula_sum            'C19 H19 N O S6'
_chemical_formula_weight         469.71
_chemical_name_systematic
;
2-[4,5-Bis(ethylsulfanyl)-1,3-dithiol-2-ylidene]-5-(4-methoxyphenyl)-
5<i>H</i>-1,3-dithiolo[4,5-<i>c</i>]pyrrole
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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
_cell_angle_alpha                73.90(3)
_cell_angle_beta                 85.53(3)
_cell_angle_gamma                65.43(3)
_cell_formula_units_Z            4
_cell_length_a                   11.974(2)
_cell_length_b                   12.121(2)
_cell_length_c                   16.762(3)
_cell_measurement_reflns_used    14243
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.09
_cell_volume                     2123.8(9)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_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  0.0334
_diffrn_reflns_av_sigmaI/netI    0.0478
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21057
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.08
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.654
_exptl_absorpt_correction_T_max  0.9256
_exptl_absorpt_correction_T_min  0.9140
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.310
_refine_diff_density_min         -0.265
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     493
_refine_ls_number_reflns         9633
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0717
_refine_ls_R_factor_gt           0.0409
_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^)+(0.0602P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1037
_refine_ls_wR_factor_ref         0.1166
_reflns_number_gt                6504
_reflns_number_total             9633
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv2638.cif
_cod_data_source_block           I
_cod_original_cell_volume        2123.8(7)
_cod_database_code               2224164
_cod_database_fobs_code          2224164