#------------------------------------------------------------------------------
#$Date: 2016-02-14 15:26:36 +0100 (dom 14 de feb de 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/01/2010144.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2010144
loop_
_publ_author_name
'Li, Z.'
'Su, G.'
'Huang, X.'
_publ_section_title
;
 1-[4-(4-Bromobenzylideneamino)phenyl]-3-(4-bromophenyl)-2-propen-1-one
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1788
_journal_page_last               1790
_journal_paper_doi               10.1107/S0108270194001186
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C22 H15 Br2 N1 O1'
_chemical_formula_sum            'C22 H15 Br2 N O'
_chemical_formula_weight         469.17
_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           'Cromer & Waber (1974)'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   44.040(10)
_cell_length_b                   14.270(5)
_cell_length_c                   5.891(4)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    294
_cell_measurement_theta_max      11
_cell_measurement_theta_min      9
_cell_volume                     3702(3)
_diffrn_measurement_device       'Rigaku AFC-5R'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       52
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3785
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        0.3
_diffrn_standards_interval_count 250
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.345
_exptl_absorpt_correction_T_max  1.7026
_exptl_absorpt_correction_T_min  0.3018
_exptl_absorpt_correction_type   'empirical (DIFABS; Walker & Stuart, 1983)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.68
_exptl_crystal_description       plate
_exptl_crystal_size_max          1.0
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.68
_refine_diff_density_min         -0.74
_refine_ls_goodness_of_fit_obs   1.64
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     235
_refine_ls_number_reflns         1364
_refine_ls_R_factor_obs          0.064
_refine_ls_shift/esd_max         0.02
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/σ²(Fₒ)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.072
_reflns_number_observed          1364
_reflns_number_total             3785
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            as1086.cif
_cod_data_source_block           as1068_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3702(5)
_cod_original_formula_sum        'C22 H15 Br2 N1 O1'
_cod_database_code               2010144
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Br(1) .48865(3) .35920(10) .8392(3)
Br(2) .04469(3) .34920(10) 1.1013(3)
O(1) .3285(2) .3735(6) 1.754(2)
N(1) .1997(3) .3699(7) 1.250(2)
C(1) .3226(3) .3755(9) 1.547(2)
C(2) .3466(3) .3712(8) 1.378(2)
C(3) .3748(3) .3930(9) 1.427(2)
C(4) .1780(3) .3956(9) 1.378(2)
C(11) .4536(3) .3723(8) 1.017(2)
C(12) .4257(3) .3376(8) .932(3)
C(13) .4004(2) .3471(8) 1.065(2)
C(14) .4016(3) .3881(8) 1.283(2)
C(15) .4288(3) .4202(8) 1.355(2)
C(16) .4548(3) .4117(9) 1.230(2)
C(21) .2908(3) .3748(8) 1.474(2)
C(22) .2674(3) .3416(8) 1.613(2)
C(23) .2375(3) .3411(9) 1.552(2)
C(24) .2292(3) .3735(9) 1.340(3)
C(25) .2517(3) .4070(9) 1.192(2)
C(26) .2817(3) .4067(9) 1.257(2)
C(31) .0858(3) .3672(8) 1.180(2)
C(32) .0920(3) .4051(9) 1.383(2)
C(33) .1226(3) .4154(9) 1.445(2)
C(34) .1465(3) .3868(8) 1.303(2)
C(35) .1383(3) .3476(9) 1.098(2)
C(36) .1085(3) .3383(8) 1.033(2)
H(1) .3420 .3512 1.2249
H(2) .3780 .4150 1.5815
H(3) .1821 .4215 1.5304
H(4) .4246 .3059 .7833
H(5) .3807 .3273 1.0058
H(6) .4297 .4505 1.5034
H(7) .4745 .4326 1.2882
H(8) .2732 .3167 1.7632
H(9) .2218 .3188 1.6559
H(10) .2458 .4317 1.0434
H(11) .2970 .4275 1.1493
H(12) .0756 .4239 1.4857
H(13) .1281 .4440 1.5941
H(14) .1545 .3249 .9957
H(15) .1033 .3121 .8852
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C(4) N(1) C(24) 117.0(10) yes
O(1) C(1) C(2) 121.0(10) yes
O(1) C(1) C(21) 119.0(10) yes
C(2) C(1) C(21) 120.0(10) yes
C(3) C(2) C(1) 122.0(10) yes
C(2) C(3) C(14) 129.0(10) yes
N(1) C(4) C(34) 121.0(10) yes
C(16) C(11) C(12) 120.0(10) yes
C(16) C(11) Br(1) 121.0(10) yes
C(12) C(11) Br(1) 119.0(10) yes
C(13) C(12) C(11) 118.0(10) yes
C(12) C(13) C(14) 122.0(10) yes
C(15) C(14) C(13) 117.0(10) yes
C(15) C(14) C(3) 121.0(10) yes
C(13) C(14) C(3) 121.0(10) yes
C(14) C(15) C(16) 123.0(10) yes
C(15) C(16) C(11) 120.0(10) yes
C(22) C(21) C(26) 115.0(10) yes
C(22) C(21) C(1) 122.0(10) yes
C(26) C(21) C(1) 122.0(10) yes
C(23) C(22) C(21) 124.0(10) yes
C(22) C(23) C(24) 119.0(10) yes
C(23) C(24) C(25) 119.0(10) yes
C(23) C(24) N(1) 125.0(10) yes
C(25) C(24) N(1) 115.0(10) yes
C(26) C(25) C(24) 120.0(10) yes
C(25) C(26) C(21) 122.0(10) yes
C(32) C(31) C(36) 122.0(10) yes
C(32) C(31) Br(2) 118.0(10) yes
C(36) C(31) Br(2) 120.0(10) yes
C(31) C(32) C(33) 118.0(10) yes
C(32) C(33) C(34) 122.0(10) yes
C(35) C(34) C(33) 116.0(10) yes
C(35) C(34) C(4) 123.0(10) yes
C(33) C(34) C(4) 120.0(10) yes
C(36) C(35) C(34) 122.0(10) yes
C(35) C(36) C(31) 119.0(10) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Br(1) C(11) 1.870(10) yes
Br(2) C(31) 1.890(10) yes
O(1) C(1) 1.250(10) yes
N(1) C(4) 1.27(2) yes
N(1) C(24) 1.410(10) yes
C(1) C(2) 1.45(2) yes
C(1) C(21) 1.47(2) yes
C(2) C(3) 1.31(2) yes
C(3) C(14) 1.46(2) yes
C(4) C(34) 1.46(2) yes
C(11) C(16) 1.37(2) yes
C(11) C(12) 1.42(2) yes
C(12) C(13) 1.37(2) yes
C(13) C(14) 1.41(2) yes
C(14) C(15) 1.35(2) yes
C(15) C(16) 1.37(2) yes
C(21) C(22) 1.40(2) yes
C(21) C(26) 1.42(2) yes
C(22) C(23) 1.37(2) yes
C(23) C(24) 1.38(2) yes
C(24) C(25) 1.41(2) yes
C(25) C(26) 1.38(2) yes
C(31) C(32) 1.34(2) yes
C(31) C(36) 1.38(2) yes
C(32) C(33) 1.40(2) yes
C(33) C(34) 1.40(2) yes
C(34) C(35) 1.38(2) yes
C(35) C(36) 1.37(2) yes
