2,2'-[(1<i>E</i>,1'<i>E</i>)-1,2-Phenylenebis(azanylylidene)bis(methanylylidene)]bis(4-bromophenol)
Dekar, Souad; Bendia, Sabrina; Ouari, Kamel; IUCrData 2 (2017) x170077–; doi:10.1107/S2414314617000773

data_1545117
_publ_section_title
;
 2,2'-[(1<i>E</i>,1'<i>E</i>)-1,2-Phenylenebis(azanylylidene)bis(methanylylidene)]bis(4-bromophenol)
;
_journal_issue                   1
_journal_name_full               IUCrData
_journal_page_first              x170077
_journal_paper_doi               10.1107/S2414314617000773
_journal_volume                  2
_journal_year                    2017
_chemical_formula_iupac          'C20 H14 Br2 N2 O2'
_chemical_formula_moiety         'C20 H14 Br2 N2 O2'
_chemical_formula_sum            'C20 H14 Br2 N2 O2'
_chemical_formula_weight         474.15
_chemical_name_systematic
2,2'-[(1<i>E</i>,1'<i>E</i>)-1,2-Phenylenebis(azanylylidene)bis(methanylylidene)]bis(4-bromophenol)
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   7.4379(4)
_cell_length_b                   18.7360(11)
_cell_length_c                   25.4469(14)
_cell_measurement_reflns_used    6049
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.96
_cell_measurement_theta_min      2.17
_cell_volume                     3546.2(3)
_computing_cell_refinement
;
SAINT (Bruker, 2010)
;
_computing_data_collection
;
APEX2 (Bruker, 2010)
;
_computing_data_reduction
;
SAINT (Bruker, 2010)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2008
;
_computing_publication_material
;
SHELXL2013 (Sheldrick, 2015) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS2013 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            24680
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.968
_diffrn_reflns_theta_min         2.174
_exptl_absorpt_coefficient_mu    4.589
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6839
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2010)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.776
_exptl_crystal_description       prism
_exptl_crystal_F_000             1872
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.739
_refine_diff_density_min         -0.824
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     243
_refine_ls_number_reflns         4695
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0597
_refine_ls_R_factor_gt           0.0365
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0242P)^2^+4.0110P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0665
_refine_ls_wR_factor_ref         0.0722
_reflns_number_gt                3533
_reflns_number_total             4695
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su4125sup1.cif
_cod_data_source_block           I
_cod_database_code               1545117
_cod_database_fobs_code          1545117
_shelx_estimated_absorpt_t_min   0.393
_shelx_estimated_absorpt_t_max   0.460
_shelx_hkl_checksum              81803
_shelx_res_checksum              73099
_shelxl_version_number           .2013