Diethyl 6,9,17,20-tetrabromo-2,13-dioxohexacyclo[10.10.2.0^3,24^.0^5,10^.0^14,23^.0^16,21^]tetracosa-5,7,9,16,18,20-hexaene-23,24-dicarboxylate
Zhu, Yanping; Chen, Yan; Sun, Yichong; Acta Crystallographica Section E 65 (2009) o804–; doi:10.1107/S1600536809009490

data_2221318
_publ_section_title
;Diethyl
 6,9,17,20-tetrabromo-2,13-dioxohexacyclo[10.10.2.0^3,24^.0^5,10^.0^14,23^.0^16,21^]tetracosa-5,7,9,16,18,20-hexaene-23,24-dicarboxylate
;
_journal_coeditor_code           CV2524
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o804
_journal_paper_doi               10.1107/S1600536809009490
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C26 H22 Br4 N4 O6'
_chemical_formula_moiety         'C26 H22 Br4 N4 O6'
_chemical_formula_sum            'C26 H22 Br4 N4 O6'
_chemical_formula_weight         806.12
_chemical_name_common
;
1,3:4,6-Bis(1,4-dibromo-2,3-xylyen)tetrahydro-3a,6a-bis(ethoxycarbonyl)
imidazo[4,5-<i>d</i>]imidazole-2,5(1<i>H</i>,3H)-dione
;
_chemical_name_systematic
;
Diethyl 6,9,17,20-tetrabromo-2,13-
dioxohexacyclo[10.10.2.0^3,24^.0^5,10^.0^14,23^.0^16,21^]tetracosa-
5,7,9,16,18,20-hexaene-23,24-dicarboxylate
;
_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                 93.396(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.3545(16)
_cell_length_b                   16.256(2)
_cell_length_c                   13.8793(18)
_cell_measurement_reflns_used    2976
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      20.72
_cell_measurement_theta_min      2.60
_cell_volume                     2782.6(6)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker SMART 4K 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  0.0558
_diffrn_reflns_av_sigmaI/netI    0.0843
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18842
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    5.834
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.924
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1576
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.559
_refine_diff_density_min         -0.449
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         6319
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.1334
_refine_ls_R_factor_gt           0.0544
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0515P)^2^+0.6576P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1087
_refine_ls_wR_factor_ref         0.1356
_reflns_number_gt                3100
_reflns_number_total             6319
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv2524.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_cell_volume        2782.5(6)
_cod_original_sg_symbol_Hall     -p/2ybc
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2221318
_cod_database_fobs_code          2221318