4,4'-Dibromo-2,2'-{ethane-1,2-diylbis[(methylimino)methylene]}diphenol
Rivera, Augusto; Rojas, Jicli José; Ríos-Motta, Jaime; Dušek, Michal; Fejfarová, Karla; Acta Crystallographica Section E 67 (2011) o1391–; doi:10.1107/S1600536811017193

data_2230338
_publ_section_title
;
 4,4'-Dibromo-2,2'-{ethane-1,2-diylbis[(methylimino)methylene]}diphenol
;
_journal_coeditor_code           HB5874
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1391
_journal_paper_doi               10.1107/S1600536811017193
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C18 H22 Br2 N2 O2'
_chemical_formula_moiety         'C18 H22 Br2 N2 O2'
_chemical_formula_sum            'C18 H22 Br2 N2 O2'
_chemical_formula_weight         458.2
_chemical_name_systematic
;
4,4'-Dibromo-2,2'-{ethane-1,2-diylbis[(methylimino)methylene]}diphenol
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.9282(3)
_cell_length_b                   6.1123(2)
_cell_length_c                   18.3315(4)
_cell_measurement_reflns_used    16599
_cell_measurement_temperature    120
_cell_measurement_theta_max      66.94
_cell_measurement_theta_min      2.77
_cell_volume                     1784.72(8)
_computing_cell_refinement       'Crysalis PRO (Oxford Diffraction, 2009)'
_computing_data_collection       'Crysalis PRO (Oxford Diffraction, 2009)'
_computing_data_reduction        'Crysalis PRO (Oxford Diffraction, 2009)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material  'JANA2006 (Pet\<r\'i\<cek <i>et al.</i>, 2006)'
_computing_structure_refinement  'JANA2006 (Pet\<r\'i\<cek <i>et al.</i>, 2006)'
_computing_structure_solution    'SIR2002 (Burla <i>et al.</i>, 2003)'
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 10.3784
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type
;
Oxford Diffraction Xcalibur diffractometer
with an Atlas (Gemini ultra Cu) detector
;
_diffrn_measurement_method       'Rotation method data acquisition using \w'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_av_sigmaI/netI    0.0071
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            24526
_diffrn_reflns_reduction_process
;
Integration of the CCD images was done by program CrysAlisPro
(Oxford diffraction, 2009). The same program was used for indexing of the
crystal shape and absorption correction.
;
_diffrn_reflns_theta_full        67.07
_diffrn_reflns_theta_max         67.06
_diffrn_reflns_theta_min         4.83
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.869
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.611
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Oxford Diffraction, 2009)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.7047
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.20
_refine_diff_density_min         -0.32
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.52
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_constraints    41
_refine_ls_number_parameters     112
_refine_ls_number_reflns         1591
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0232
_refine_ls_R_factor_gt           0.0213
_refine_ls_shift/su_max          0.0079
_refine_ls_shift/su_mean         0.0004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/[\s^2^(I)+0.0016I^2^]
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0726
_refine_ls_wR_factor_ref         0.0745
_reflns_number_gt                1482
_reflns_number_total             1591
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            hb5874.cif
_cod_data_source_block           I
_cod_database_code               2230338
_cod_database_fobs_code          2230338