The self-condensation of a derivative of <i>o</i>-aminobenzaldehyde. Structure of the polycyclic bisanhydro trimer of 2-amino-5-bromobenzaldehyde
Jircitano, A.J.; Sommerer, S.O.; Shelley, J.J.; Westcott, B.L.; Suh, Il-Hwan; Acta Crystallographica Section C 50 (1994) 445–447; doi:10.1107/S0108270193006894

data_2009527
_publ_section_title
;
 The self-condensation of a derivative of <i>o</i>-aminobenzaldehyde.
 Structure of the polycyclic bisanhydro trimer of
 2-amino-5-bromobenzaldehyde
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              445
_journal_page_last               447
_journal_paper_doi               10.1107/S0108270193006894
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C23 H18 Br3 N3 O1,H2 O1'
_chemical_formula_sum            'C23 H20 Br3 N3 O2'
_chemical_formula_weight         610.17
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   20.935(3)
_cell_length_b                   22.391(3)
_cell_length_c                   9.756(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      9.92
_cell_measurement_theta_min      7.32
_cell_volume                     4573.2(17)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2953
_diffrn_reflns_theta_max         22
_diffrn_standards_decay_%        2.99
_diffrn_standards_interval_time  100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.19
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.772
_exptl_crystal_density_meas      1.720(10)
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.01
_refine_diff_density_min         -0.94
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.9352
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     140
_refine_ls_number_reflns         1213
_refine_ls_R_factor_obs          0.0830
_refine_ls_shift/esd_max         0.007
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/(\s~F~^2^ + 0.012478F^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0895
_reflns_number_observed          1213
_reflns_number_total             2181
_reflns_observed_criterion       I>=2\s(I)
_cod_data_source_file            cr1063.cif
_cod_data_source_block           cr1063_structure_1_of_1
_cod_depositor_comments
;
 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-01-30

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/(\s~F~^2^ + 0.012478F^2^)' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w = 1/(\s~F~^2^ +
0.012478F^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4573.0(10)
_cod_database_code               2009527