4,4'-Dibromo-2,2'-{[(3a<i>S</i>,7a<i>S</i>)-2,3,3a,4,5,6,7,7a-octahydro-1<i>H</i>-1,3-benzimidazole-1,3-diyl]bis(methylidene)}diphenol
Rivera, Augusto; Quiroga, Diego; Ríos-Motta, Jaime; Dušek, Michal; Fejfarová, Karla; Acta Crystallographica Section E 67 (2011) o753–; doi:10.1107/S1600536811006489

data_2229767
_publ_section_title
;
 4,4'-Dibromo-2,2'-{[(3a<i>S</i>,7a<i>S</i>)-2,3,3a,4,5,6,7,7a-octahydro-1<i>H</i>-1,3-benzimidazole-1,3-diyl]bis(methylidene)}diphenol
;
_journal_coeditor_code           NG5118
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o753
_journal_paper_doi               10.1107/S1600536811006489
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C21 H24 Br2 N2 O2'
_chemical_formula_moiety         'C21 H24 Br2 N2 O2'
_chemical_formula_sum            'C21 H24 Br2 N2 O2'
_chemical_formula_weight         496.2
_chemical_name_systematic
;
4,4'-Dibromo-2,2'-{[(3a<i>S</i>,7a<i>S</i>)-2,3,3a,4,5,6,7,7a-octahydro-
1<i>H</i>-1,3-benzimidazole-1,3-diyl]bis(methylidene)}diphenol
;
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.9645(2)
_cell_length_b                   18.5497(4)
_cell_length_c                   9.0494(2)
_cell_measurement_reflns_used    16248
_cell_measurement_temperature    120
_cell_measurement_theta_max      66.5363
_cell_measurement_theta_min      4.7602
_cell_volume                     1001.22(5)
_computing_cell_refinement       'Crysalis RED (Oxford Diffraction, 2009)'
_computing_data_collection       'Crysalis CCD (Oxford Diffraction, 2009)'
_computing_data_reduction        'Crysalis RED (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 0.98
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type
;
Oxford Diffraction Xcalibur diffractometer with an Atlas detector
;
_diffrn_measurement_method       'Rotation method data acquisition using \w'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0223
_diffrn_reflns_av_sigmaI/netI    0.0038
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17493
_diffrn_reflns_reduction_process
;
Integration of the CCD images was done by program Crysalis RED
(Oxford diffraction, 2008). The same program was used for indexing of the
crystal shape and absorption correction.
;
_diffrn_reflns_theta_full        66.78
_diffrn_reflns_theta_max         66.78
_diffrn_reflns_theta_min         4.77
_exptl_absorpt_coefficient_mu    5.323
_exptl_absorpt_correction_T_max  0.678
_exptl_absorpt_correction_T_min  0.454
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(CrysAlisPro; Oxford Diffraction, 2009)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.6455
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             500
_exptl_crystal_size_max          0.1935
_exptl_crystal_size_mid          0.1321
_exptl_crystal_size_min          0.0952
_refine_diff_density_max         0.11
_refine_diff_density_min         -0.12
_refine_ls_abs_structure_details 'Flack (1983), 670 Friedel pairs'
_refine_ls_abs_structure_Flack   0.01(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.21
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_constraints    45
_refine_ls_number_parameters     126
_refine_ls_number_reflns         1749
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0146
_refine_ls_R_factor_gt           0.0145
_refine_ls_shift/su_max          0.0009
_refine_ls_shift/su_mean         0.0001
_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          0.0490
_refine_ls_wR_factor_ref         0.0493
_reflns_number_gt                1739
_reflns_number_total             1749
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            ng5118.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     'P 2 2ab '
_cod_database_code               2229767