Crystal structure of 3'''-(2,6-dichlorophenyl)-1'-methyl-4',4'''-bis(4-chlorophenyl)-4''',5'''-dihydroindole-3-spiro-2'-pyrrolidine-3'-spiro-1'- cyclopentane-3''-spiro-5'''-[1,2]oxazole-2(3H),2''-dione hemihydrate, C36H27Cl4N3O3 · 0.5H2O
Xun Li; Xiaofang Li; Zeitschrift für Kristallographie - New Crystal Structures 225 (2010) 34–; doi:

data_8102581
_publ_section_title
;
 Crystal structure of
 3'''-(2,6-dichlorophenyl)-1'-methyl-4',4'''-bis(4-chlorophenyl)-4''',5'''-dihydroindole-3-spiro-2'-pyrrolidine-3'-spiro-1'-
 cyclopentane-3''-spiro-5'''-[1,2]oxazole-2(3H),2''-dione hemihydrate,
 C36H27Cl4N3O3 &#x00B7; 0.5H2O
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              34
_journal_volume                  225
_journal_year                    2010
_chemical_formula_moiety         'C36 H27 Cl4 N3 O3,0.5H2O'
_chemical_formula_sum            'C36 H28 Cl4 N3 O3.5'
_chemical_formula_weight         700.41
_chemical_name_systematic
; 
3'''-(2,6-Dichlorophenyl)-1'-methyl-4',4'''-bis-(4-chlorophenyl)-4''',5'''-
dihydroindole-3-spiro-2'-pyrrolidine-3'-spiro-1''-cyclopentane-3''-spiro-
5'''-[1,2]oxazole-2(3H),2''-dione hemihydrate
;
_space_group_IT_number           45
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'I 2 -2c'
_symmetry_space_group_name_H-M   'I b a 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2009-10-08 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.844(4)
_cell_length_b                   27.280(6)
_cell_length_c                   12.031(2)
_cell_measurement_reflns_used    359
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.484
_cell_measurement_theta_min      1.849
_cell_volume                     6841(2)
_computing_cell_refinement       crystalclear
_computing_data_collection       'crystalclear(Rigaku/MSC Inc., 2005)'
_computing_data_reduction        crystalclear
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'rigaku saturn CCD area detector'
_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  0.0495
_diffrn_reflns_av_sigmaI/netI    0.0440
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            22901
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.95
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.388
_exptl_absorpt_correction_T_max  0.9771
_exptl_absorpt_correction_T_min  0.9406
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   crystalclear
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2888
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.830
_refine_diff_density_min         -0.363
_refine_diff_density_rms         0.116
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.08(11)
_refine_ls_extinction_coef       0.0077(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     474
_refine_ls_number_reflns         5525
_refine_ls_number_restraints     70
_refine_ls_restrained_S_all      1.211
_refine_ls_R_factor_all          0.0789
_refine_ls_R_factor_gt           0.0733
_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^)+(0.1295P)^2^+4.9928P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2061
_refine_ls_wR_factor_ref         0.2118
_reflns_number_gt                5024
_reflns_number_total             5525
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2799.cff
_cod_data_source_block           r90510e1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed
to 'multi-scan' 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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      Iba2
_cod_original_formula_sum        'C36 H28 Cl4 N3 O3.50'
_cod_database_code               8102581