10''-(4-Chlorobenzylidene)-5''-(4-chlorophenyl)-4'-(2,4-dichlorophenyl)-1'-methyl-2,3,2'',3'',7'',8'',9'',10''-octahydro-1<i>H</i>,5''<i>H</i>,6''<i>H</i>-indole-3-spiro-2'-pyrrolidine-3'-spiro-2''-cyclohepteno[1,2-<i>d</i>]thiazolo[3,2-<i>a</i>]pyrimidine-2,3''-dione
Hu, Xiao-Fen; Feng, Ya-Qing; Liu, Xin-Gang; Qiao, Kang-Jian; Acta Crystallographica Section E 61 (2005) o1411–o1413; doi:10.1107/S1600536805011621

data_2205732
_publ_section_title
10''-(4-Chlorobenzylidene)-5''-(4-chlorophenyl)-4'-(2,4-dichlorophenyl)-1'-methyl-2,3,2'',3'',7'',8'',9'',10''-octahydro-1<i>H</i>,5''<i>H</i>,6''<i>H</i>-indole-3-spiro-2'-pyrrolidine-3'-spiro-2''-cyclohepteno[1,2-<i>d</i>]thiazolo[3,2-<i>a</i>]pyrimidine-2,3''-dione
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1411
_journal_page_last               o1413
_journal_paper_doi               10.1107/S1600536805011621
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C41 H32 Cl4 N4 O2 S'
_chemical_formula_moiety         'C41 H32 Cl4 N4 O2 S'
_chemical_formula_sum            'C41 H32 Cl4 N4 O2 S'
_chemical_formula_weight         786.6
_chemical_melting_point          214
_chemical_name_systematic
; 1-N-methyl-spiro[2.3']oxindole-spiro[3.2"]5"-(4-chloro)phenyl
-10"-(4-chloro)benzylidene-2",3",6",7",8",9"-hexahydro-5H,10H-
cyclohepteno[1,2-d]thiazolo[3,2-a]pyrimidin-3"-one-4-(2,4-
dichloro)phenyl-pyrrolidine
;
_space_group_IT_number           82
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4'
_symmetry_space_group_name_H-M   'I -4'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.035(2)
_cell_length_b                   25.035(2)
_cell_length_c                   11.929(2)
_cell_measurement_reflns_used    2525
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.89
_cell_measurement_theta_min      2.49
_cell_volume                     7476.5(15)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_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  0.0487
_diffrn_reflns_av_sigmaI/netI    0.0616
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            21971
_diffrn_reflns_theta_full        26.41
_diffrn_reflns_theta_max         26.41
_diffrn_reflns_theta_min         1.15
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.415
_exptl_absorpt_correction_T_max  0.905
_exptl_absorpt_correction_T_min  0.826
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3248
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.489
_refine_diff_density_min         -0.227
_refine_ls_abs_structure_details 'Flack (1983), 3609 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.10(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     562
_refine_ls_number_reflns         7655
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.1156
_refine_ls_R_factor_gt           0.0485
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0888P)^2^+0.1414P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1678
_reflns_number_gt                4391
_reflns_number_total             7655
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg6161.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
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 'Tetragonal' changed to 'tetragonal'
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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'NONE' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        7476.6(16)
_cod_original_sg_symbol_Hall     I-4
_cod_original_sg_symbol_H-M      I-4
_cod_database_code               2205732