3-Bromo-1,4-diphenyl-1,2,7,9-tetraazaspiro[5.4]dec-2-ene-6,8,10-trione acetone solvate
Bruno, Giuseppe; Rotondo, Archimede; Nicoló, Francesco; Foti, Francesco; Grassi, Giovanni; Risitano, Francesco; Acta Crystallographica Section E 61 (2005) o142–o144; doi:10.1107/S1600536804032829

data_2204954
_publ_section_title
;
 3-Bromo-1,4-diphenyl-1,2,7,9-tetraazaspiro[5.4]dec-2-ene-6,8,10-trione
 acetone solvate
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o142
_journal_page_last               o144
_journal_paper_doi               10.1107/S1600536804032829
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C18 H13 Br N4 O3 , C2 H6 O'
_chemical_formula_moiety         'C18 H13 Br N4 O3 , C2 H6 O'
_chemical_formula_sum            'C20 H19 Br N4 O4'
_chemical_formula_weight         459.3
_chemical_name_systematic
;
3-Bromo-1,4-diphenyl-1,2,7,9-tetraazaspiro[5.4]dec-2-ene-6,8,10-trione
acetone 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'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                71.32(3)
_cell_angle_beta                 86.159(13)
_cell_angle_gamma                87.84(3)
_cell_formula_units_Z            4
_cell_length_a                   12.027(4)
_cell_length_b                   13.380(5)
_cell_length_c                   13.416(3)
_cell_measurement_reflns_used    27
_cell_measurement_temperature    571(2)
_cell_measurement_theta_max      18.04
_cell_measurement_theta_min      3.41
_cell_volume                     2040.3(12)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1989)'
_computing_data_reduction        'XPREPW (Bruker, 1997)'
_computing_molecular_graphics    'XPW (Bruker, 1997)'
_computing_publication_material
;PARST97 (Nardelli, 1995) and WinGX-PC (Version 1.6.4.05; Farrugia,
1999)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1994)'
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0194
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8832
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         1.87
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 197
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.049
_exptl_absorpt_correction_T_max  0.5838
_exptl_absorpt_correction_T_min  0.4837
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North <i>et al.</i>, 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.26
_refine_diff_density_max         1.096
_refine_diff_density_min         -0.79
_refine_ls_extinction_coef       0.0028(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     526
_refine_ls_number_reflns         7668
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_gt           0.056
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0501P)^2^+3.1246P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1413
_reflns_number_gt                4687
_reflns_number_total             7668
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rz6025.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_database_code               2204954
_cod_database_fobs_code          2204954