4,4'-Diiodo-2,2'-[(3a<i>R</i>,7a<i>R</i>)-2,3,3a,4,5,6,7,7a-octahydro-1<i>H</i>-1,3-benzimidazole-1,3-diyl)bis(methylene)]diphenol
Rivera, Augusto; Quiroga, Diego; Ríos-Motta, Jaime; Fejfarová, Karla; Dušek, Michal; Acta Crystallographica Section E 67 (2011) o2256–; doi:10.1107/S1600536811030054

data_2231626
_publ_section_title
;
 4,4'-Diiodo-2,2'-[(3a<i>R</i>,7a<i>R</i>)-2,3,3a,4,5,6,7,7a-octahydro-1<i>H</i>-1,3-benzimidazole-1,3-diyl)bis(methylene)]diphenol
;
_journal_coeditor_code           NC2238
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2256
_journal_paper_doi               10.1107/S1600536811030054
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C21 H24 I2 N2 O2'
_chemical_formula_moiety         'C21 H24 I2 N2 O2'
_chemical_formula_sum            'C21 H24 I2 N2 O2'
_chemical_formula_weight         590.2
_chemical_name_common
;
4,4'-Diiodo-2,2'-[(3a<i>R</i>,7a<i>R</i>)-2,3,3a,4,5,6,7,7a-octahydro-
1<i>H</i>-1,3-benzimidazole-1,3-diyl)bis(methylene)]diphenol
;
_chemical_name_systematic
;
2-({3-[(2-hydroxy-5-iodophenyl)methyl]-octahydro-1<i>H</i>-
1,3-benzodiazol-1-yl}methyl)-4-iodophenol
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_cell_angle_alpha                90
_cell_angle_beta                 121.119(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.5822(12)
_cell_length_b                   6.1121(3)
_cell_length_c                   16.5557(10)
_cell_measurement_reflns_used    5885
_cell_measurement_temperature    120.2
_cell_measurement_theta_max      67.13
_cell_measurement_theta_min      3.12
_cell_volume                     2129.5(2)
_computing_cell_refinement       'Crysalis PRO (Agilent, 2010)'
_computing_data_collection       'Crysalis PRO (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 0.98
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type
'Agilent 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  0.0624
_diffrn_reflns_av_sigmaI/netI    0.0497
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11449
_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        67.23
_diffrn_reflns_theta_max         67.23
_diffrn_reflns_theta_min         3.12
_exptl_absorpt_coefficient_mu    23.342
_exptl_absorpt_correction_T_max  0.424
_exptl_absorpt_correction_T_min  0.074
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2010)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.8404
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.263
_exptl_crystal_size_mid          0.122
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.85
_refine_diff_density_min         -0.87
_refine_ls_abs_structure_details 'Flack (1983), 1566 Friedel pairs'
_refine_ls_abs_structure_Flack   0.079(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.30
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_constraints    91
_refine_ls_number_parameters     250
_refine_ls_number_reflns         3650
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0401
_refine_ls_shift/su_max          0.0384
_refine_ls_shift/su_mean         0.0011
_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          0.1025
_refine_ls_wR_factor_ref         0.1063
_reflns_number_gt                3397
_reflns_number_total             3650
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            nc2238.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               2231626
_cod_database_fobs_code          2231626