2,2'-[1,3-Diazinane-1,3-diylbis(methylene)]bis(4-bromophenol)
Rivera, Augusto; Trujillo, Ginna Paola; Ríos-Motta, Jaime; Fejfarová, Karla; Dušek, Michal; Acta Crystallographica Section E 68 (2012) o498–; doi:10.1107/S1600536812001985

data_2233408
_publ_section_title
;
 2,2'-[1,3-Diazinane-1,3-diylbis(methylene)]bis(4-bromophenol)
;
_journal_coeditor_code           BX2397
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o498
_journal_paper_doi               10.1107/S1600536812001985
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C18 H20 Br2 N2 O2'
_chemical_formula_moiety         'C18 H20 Br2 N2 O2'
_chemical_formula_sum            'C18 H20 Br2 N2 O2'
_chemical_formula_weight         456.2
_chemical_name_systematic
;
2,2'-[1,3-Diazinane-1,3-diylbis(methylene)]bis(4-bromophenol)
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.9602(3)
_cell_length_b                   17.2164(8)
_cell_length_c                   17.7222(8)
_cell_measurement_reflns_used    8581
_cell_measurement_temperature    120.00
_cell_measurement_theta_max      67.03
_cell_measurement_theta_min      3.57
_cell_volume                     1818.53(15)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2010)'
_computing_data_collection
;
CrysAlisPro (Agilent, 2010)
;
_computing_data_reduction        'CrysAlis PRO (Agilent, 2010)'
_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 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type
'Agilent Xcalibur 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  0.0343
_diffrn_reflns_av_sigmaI/netI    0.0227
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            14453
_diffrn_reflns_reduction_process
;
Integration of the CCD images was done by program CrysAlisPro
(Agilent, 2010). The same program was used for indexing of the
crystal shape and absorption correction.
;
_diffrn_reflns_theta_full        67.16
_diffrn_reflns_theta_max         67.16
_diffrn_reflns_theta_min         3.58
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.76
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.63
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2010)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.6656
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.094
_exptl_crystal_size_min          0.034
_refine_diff_density_max         0.27
_refine_diff_density_min         -0.34
_refine_ls_abs_structure_details 'Flack (1983), 1894 Friedel pairs'
_refine_ls_abs_structure_Flack   0.148(19)
_refine_ls_extinction_coef       36E1(7)
_refine_ls_extinction_method
'B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_ref   1.37
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_constraints    74
_refine_ls_number_parameters     225
_refine_ls_number_reflns         3221
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0255
_refine_ls_R_factor_gt           0.0228
_refine_ls_shift/su_max          0.0091
_refine_ls_shift/su_mean         0.0003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0004I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0541
_refine_ls_wR_factor_ref         0.0555
_reflns_number_gt                3014
_reflns_number_total             3221
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            bx2397.cif
_cod_data_source_block           I
_cod_database_code               2233408
_cod_database_fobs_code          2233408