Ethyl 2-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiolo[4,5-<i>c</i>]pyrrole-4-carboxylate
Li, Dong-Feng; Zhu, Xiao-Fei; Guan, Shuang; Hou, Rui-Bin; Acta Crystallographica Section E 68 (2012) o1400–; doi:10.1107/S1600536812015309

data_2234554
_publ_section_title
;
 Ethyl
 2-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiolo[4,5-<i>c</i>]pyrrole-4-carboxylate
;
_journal_coeditor_code           CV5262
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1400
_journal_paper_doi               10.1107/S1600536812015309
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C19 H25 N O2 S6'
_chemical_formula_moiety         'C19 H25 N O2 S6'
_chemical_formula_sum            'C19 H25 N O2 S6'
_chemical_formula_weight         491.76
_chemical_name_systematic
;
Ethyl 2-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-
1,3-dithiolo[4,5-<i>c</i>]pyrrole-4-carboxylate
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 108.408(17)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.687(3)
_cell_length_b                   26.608(9)
_cell_length_c                   8.876(5)
_cell_measurement_reflns_used    15498
_cell_measurement_temperature    288(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.07
_cell_volume                     2170.7(16)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      288(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       '\w scans'
_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  0.0301
_diffrn_reflns_av_sigmaI/netI    0.0227
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            17087
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.12
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.647
_exptl_absorpt_correction_T_max  0.8980
_exptl_absorpt_correction_T_min  0.7465
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.388
_refine_diff_density_min         -0.709
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         3823
_refine_ls_number_restraints     188
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0421
_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^)+(0.0611P)^2^+1.4202P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1131
_refine_ls_wR_factor_ref         0.1198
_reflns_number_gt                3114
_reflns_number_total             3823
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            cv5262.cif
_cod_data_source_block           I
_cod_original_cell_volume        2170.7(15)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2234554
_cod_database_fobs_code          2234554