2,25-Dioxo-27,28-diphenyl-30-oxa-29-thia-3,10,17,24-tetraazapentacyclo[24.2.1.1^12,15^.0^4,9^.0^18,23^]triaconta-5,7,9(4),10,12,14,16,18,20,22,26,28-dodecaene chloroform disolvate
Askerov, Rizvan K.; Roznyatovsky, Vladimir V.; Katayev, Evgeny A.; Maharramov, Abel M.; Khrustalev, Victor N.; Acta Crystallographica Section E 66 (2010) o660–o661; doi:10.1107/S1600536810006173

data_2225357
_publ_section_title
;2,25-Dioxo-27,28-diphenyl-30-oxa-29-thia-3,10,17,24-tetraazapentacyclo[24.2.1.1^12,15^.0^4,9^.0^18,23^]triaconta-5,7,9(4),10,12,14,16,18,20,22,26,28-dodecaene
 chloroform disolvate
;
_journal_coeditor_code           RK2192
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o660
_journal_page_last               o661
_journal_paper_doi               10.1107/S1600536810006173
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C36 H24 N4 O3 S, 2C H Cl3'
_chemical_formula_moiety         'C36 H24 N4 O3 S, 2(C H Cl3)'
_chemical_formula_sum            'C38 H26 Cl6 N4 O3 S'
_chemical_formula_weight         831.40
_chemical_name_systematic
;
2,25-Dioxo-27,28-diphenyl-30-oxa-29-thia-3,10,17,24-
tetraazapentacyclo[24.2.1.1^12,15^.0^4,9^.0^18,23^]triaconta-
5,7,9(4),10,12,14,16,18,20,22,26,28-dodecaene chloroform disolvate
;
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.857(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.0957(15)
_cell_length_b                   31.854(3)
_cell_length_c                   8.7368(9)
_cell_measurement_reflns_used    5725
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.63
_cell_measurement_theta_min      2.45
_cell_volume                     3601.1(7)
_computing_cell_refinement       '<i>SAINT-Plus</i> (Bruker, 1998)'
_computing_data_collection       '<i>SMART</i> (Bruker, 1998)'
_computing_data_reduction        '<i>SAINT-Plus</i> (Bruker, 1998)'
_computing_molecular_graphics    '<i>SHELXTL</i>  (Sheldrick, 2008)'
_computing_publication_material  '<i>SHELXTL</i>  (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker SMART 1K CCD'
_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  0.0606
_diffrn_reflns_av_sigmaI/netI    0.0736
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            29858
_diffrn_reflns_theta_full        27.03
_diffrn_reflns_theta_max         27.03
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    0.581
_exptl_absorpt_correction_T_max  0.888
_exptl_absorpt_correction_T_min  0.845
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Sheldrick, 1998)'
_exptl_crystal_colour            dark--orange
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.424
_refine_diff_density_min         -0.287
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         7802
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0945
_refine_ls_R_factor_gt           0.0496
_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^)+(0.045P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0983
_refine_ls_wR_factor_ref         0.1079
_reflns_number_gt                4582
_reflns_number_total             7802
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rk2192.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_sg_symbol_H-M      'P 21/c'
_cod_database_code               2225357
_cod_database_fobs_code          2225357