1,5-Bis(2-oxoindolin-3-ylidene)thiocarbonohydrazide tetrahydrofuran monosolvate
Pezeshkpour, Shaghayegh; Khaledi, Hamid; Mohd Ali, Hapipah; Acta Crystallographica Section E 68 (2012) o1870–; doi:10.1107/S1600536812022714

data_2235110
_publ_section_title
;
 1,5-Bis(2-oxoindolin-3-ylidene)thiocarbonohydrazide tetrahydrofuran
 monosolvate
;
_journal_coeditor_code           IS5142
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1870
_journal_paper_doi               10.1107/S1600536812022714
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C17 H12 N6 O2 S, C4 H8 O'
_chemical_formula_moiety         'C17 H12 N6 O2 S, C4 H8 O'
_chemical_formula_sum            'C21 H20 N6 O3 S'
_chemical_formula_weight         436.49
_chemical_name_systematic
;
1,5-Bis(2-oxoindolin-3-ylidene)thiocarbonohydrazide tetrahydrofuran monosolvate
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                75.2060(10)
_cell_angle_beta                 72.5530(10)
_cell_angle_gamma                69.4160(10)
_cell_formula_units_Z            2
_cell_length_a                   8.47680(10)
_cell_length_b                   11.4765(2)
_cell_length_c                   11.9091(2)
_cell_measurement_reflns_used    4598
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.08
_cell_measurement_theta_min      2.41
_cell_volume                     1020.02(3)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \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  0.0157
_diffrn_reflns_av_sigmaI/netI    0.0221
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9421
_diffrn_reflns_theta_full        26.99
_diffrn_reflns_theta_max         26.99
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    0.196
_exptl_absorpt_correction_T_max  0.9749
_exptl_absorpt_correction_T_min  0.9381
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.195
_refine_diff_density_min         -0.279
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         4451
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0398
_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^)+(0.0692P)^2^+0.1602P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1130
_refine_ls_wR_factor_ref         0.1209
_reflns_number_gt                3628
_reflns_number_total             4451
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            is5142.cif
_cod_data_source_block           I
_cod_database_code               2235110
_cod_database_fobs_code          2235110