(5''<i>E</i>)-1''-Benzyl-1'-methyl-5''-[4-(methylsulfanyl)benzylidene]-4'-[4-(methylsulfanyl)phenyl]dispiro[indoline-3,2'-pyrrolidine-3',3''-piperidine]-2,4''-dione dichloromethane solvate
Hou, Yongjiang; Acta Crystallographica Section E 66 (2010) o244–; doi:10.1107/S1600536809054774

data_2224641
_publ_section_title
;(5''<i>E</i>)-1''-Benzyl-1'-methyl-5''-[4-(methylsulfanyl)benzylidene]-4'-[4-(methylsulfanyl)phenyl]dispiro[indoline-3,2'-pyrrolidine-3',3''-piperidine]-2,4''-dione
 dichloromethane solvate
;
_journal_coeditor_code           HB5259
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o244
_journal_paper_doi               10.1107/S1600536809054774
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C38 H36 N3 O2 S2, C H2 Cl2'
_chemical_formula_moiety         'C38 H36 N3 O2 S2, C H2 Cl2'
_chemical_formula_sum            'C39 H38 Cl2 N3 O2 S2'
_chemical_formula_weight         715.74
_chemical_melting_point          473
_chemical_name_systematic
;
(5''<i>E</i>)-1''-Benzyl-1'-methyl-5''-[4-(methylsulfanyl)benzylidene]-4'-[4-
(methylsulfanyl)phenyl]dispiro[indoline-3,2'-pyrrolidine-3',3''-
piperidine]-2,4''-dione dichloromethane solvate
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 119.58(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   36.456(7)
_cell_length_b                   8.6164(17)
_cell_length_c                   26.184(5)
_cell_measurement_reflns_used    8719
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.93
_cell_measurement_theta_min      1.61
_cell_volume                     7153(3)
_computing_cell_refinement       'CrystalClear (Rigaku, 2005)'
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku Saturn CCD'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1156
_diffrn_reflns_av_sigmaI/netI    0.1676
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            20568
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.29
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.337
_exptl_absorpt_correction_T_max  0.961
_exptl_absorpt_correction_T_min  0.936
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3000
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.441
_refine_diff_density_min         -0.463
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     455
_refine_ls_number_reflns         6263
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0935
_refine_ls_R_factor_gt           0.0588
_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^)+(0.0280P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1414
_refine_ls_wR_factor_ref         0.1543
_reflns_number_gt                2890
_reflns_number_total             6263
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb5259.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        7153(2)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2224641
_cod_database_fobs_code          2224641