19-[(<i>E</i>)-4-Chlorobenzylidene]-16-(4-chlorophenyl)-2-hydroxy-1,11-diazahexacyclo[15.3.1.0^2,10^.0^3,8^.0^10,17^.0^11,15^]henicosa-3(8),4,6-triene-9,18-dione
Kumar, Raju Suresh; Osman, Hasnah; Abdul Rahim, Aisyah Saad; Hemamalini, Madhukar; Fun, Hoong-Kun; Acta Crystallographica Section E 66 (2010) o1444–o1445; doi:10.1107/S1600536810018611

data_2226220
_publ_section_title
;
 19-[(<i>E</i>)-4-Chlorobenzylidene]-16-(4-chlorophenyl)-2-hydroxy-1,11-diazahexacyclo[15.3.1.0^2,10^.0^3,8^.0^10,17^.0^11,15^]henicosa-3(8),4,6-triene-9,18-dione
;
_journal_coeditor_code           LH5043
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1444
_journal_page_last               o1445
_journal_paper_doi               10.1107/S1600536810018611
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C32 H26 Cl2 N2 O3'
_chemical_formula_moiety         'C32 H26 Cl2 N2 O3'
_chemical_formula_sum            'C32 H26 Cl2 N2 O3'
_chemical_formula_weight         557.45
_chemical_name_systematic
;
19-[(<i>E</i>)-4-Chlorobenzylidene]-16-(4-chlorophenyl)-2-hydroxy-
1,11-diazahexacyclo[15.3.1.0^2,10^.0^3,8^.0^10,17^.0^11,15^]henicosa-
3(8),4,6-triene-9,18-dione
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 130.094(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.603(2)
_cell_length_b                   10.5701(14)
_cell_length_c                   21.808(2)
_cell_measurement_reflns_used    5137
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      29.59
_cell_measurement_theta_min      2.28
_cell_volume                     2575.1(6)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type
;
Bruker APEXII DUO CCD area-detector diffractometer
;
_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  0.0454
_diffrn_reflns_av_sigmaI/netI    0.0502
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            27859
_diffrn_reflns_theta_full        30.30
_diffrn_reflns_theta_max         30.30
_diffrn_reflns_theta_min         1.82
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.292
_exptl_absorpt_correction_T_max  0.9689
_exptl_absorpt_correction_T_min  0.9061
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.616
_refine_diff_density_min         -0.578
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     356
_refine_ls_number_reflns         7631
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0869
_refine_ls_R_factor_gt           0.0572
_refine_ls_shift/su_max_lt       0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1017P)^2^+1.0123P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1569
_refine_ls_wR_factor_ref         0.1860
_reflns_number_gt                5380
_reflns_number_total             7631
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5043.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 
;
_cod_original_cell_volume        2575.1(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2226220
_cod_database_fobs_code          2226220