13-Benzyl-4,11-bis-(4-chlorophenyl)-3,10-bis(2,6-dichlorophenyl)-1,8-dioxa-2,9,13-triazadispiro[4.1.4.3]tetradeca-2,9-dien-6-one chloroform solvate
Li, Xiao-Fang; Feng, Ya-Qing; Gao, Bo; Li, Nan; Acta Crystallographica Section E 59 (2003) o1814–o1816; doi:10.1107/S1600536803023791

data_2203027
_publ_section_title
;13-Benzyl-4,11-bis-(4-chlorophenyl)-3,10-bis(2,6-dichlorophenyl)-1,8-dioxa-2,9,13-triazadispiro[4.1.4.3]tetradeca-2,9-dien-6-one
 chloroform solvate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1814
_journal_page_last               o1816
_journal_paper_doi               10.1107/S1600536803023791
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C40 H27 Cl6 N3 O3, C H Cl3'
_chemical_formula_moiety         'C40 H27 Cl6 N3 O3, C H Cl3'
_chemical_formula_sum            'C41 H28 Cl9 N3 O3'
_chemical_formula_weight         929.71
_chemical_melting_point          442
_chemical_name_systematic
;
13-Benzyl-4,11-bis-(4-chlorophenyl)-3,10-bis(2,6-dichlorophenyl)-1,8-dioxa-
2,9,13-triazadispiro[4.1.4.3]tetradeca-2,9-dien-6-one chloroform solvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                97.542(5)
_cell_angle_beta                 92.617(5)
_cell_angle_gamma                111.000(5)
_cell_formula_units_Z            2
_cell_length_a                   11.948(4)
_cell_length_b                   12.066(4)
_cell_length_c                   15.674(5)
_cell_measurement_reflns_used    866
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.2
_cell_measurement_theta_min      3.4
_cell_volume                     2080.8(12)
_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 0.995
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.022
_diffrn_reflns_av_sigmaI/netI    0.048
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12075
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.4
_diffrn_reflns_theta_min         1.3
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.65
_exptl_absorpt_correction_T_max  0.878
_exptl_absorpt_correction_T_min  0.759
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.40
_refine_diff_density_min         -0.58
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.02
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     594
_refine_ls_number_reflns         8424
_refine_ls_number_restraints     478
_refine_ls_restrained_S_all      1.00
_refine_ls_R_factor_all          0.085
_refine_ls_R_factor_gt           0.048
_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^)+(0.084P)^2^] where P=  (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.132
_reflns_number_gt                5461
_reflns_number_total             8424
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ya6179.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'Triclinic' changed to 'triclinic'
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        2080.8(11)
_cod_database_code               2203027
_cod_database_fobs_code          2203027