4,4'-Dichloro-2,2'-[imidazolidine-1,3-diylbis(methylene)]diphenol
Rivera, Augusto; Sadat-Bernal, John; Ríos-Motta, Jaime; Pojarová, Michaela; Dušek, Michal; Acta Crystallographica Section E 67 (2011) o2581–; doi:10.1107/S1600536811035677

data_2231818
_publ_section_title
;
 4,4'-Dichloro-2,2'-[imidazolidine-1,3-diylbis(methylene)]diphenol
;
_journal_coeditor_code           BT5631
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2581
_journal_paper_doi               10.1107/S1600536811035677
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C17 H18 Cl2 N2 O2'
_chemical_formula_moiety         'C17 H18 Cl2 N2 O2'
_chemical_formula_sum            'C17 H18 Cl2 N2 O2'
_chemical_formula_weight         353.23
_chemical_name_systematic
;
4,4'-Dichloro-2,2'-[imidazolidine-1,3-diylbis(methylene)]diphenol
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.608(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.8640(2)
_cell_length_b                   9.6125(2)
_cell_length_c                   16.7242(4)
_cell_measurement_reflns_used    9456
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      67.0636
_cell_measurement_theta_min      4.2431
_cell_volume                     1673.65(6)
_computing_cell_refinement       'CrysAlis PRO (Oxford Diffraction, 2010)'
_computing_data_collection       'CrysAlis PRO (Oxford Diffraction, 2010)'
_computing_data_reduction        'CrysAlis PRO (Oxford Diffraction, 2010)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean 10.3784
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
'Oxford Diffraction Xcalibur Atlas Gemini ultra'
_diffrn_measurement_method
;
Rotation method data acquisition using \w
 scans
;
_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  0.0398
_diffrn_reflns_av_sigmaI/netI    0.0194
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19547
_diffrn_reflns_theta_full        67.17
_diffrn_reflns_theta_max         67.17
_diffrn_reflns_theta_min         4.35
_exptl_absorpt_coefficient_mu    3.579
_exptl_absorpt_correction_T_max  0.777
_exptl_absorpt_correction_T_min  0.669
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(CrysAlis PRO; Oxford Diffraction, 2010)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.4188
_exptl_crystal_size_mid          0.3710
_exptl_crystal_size_min          0.2499
_refine_diff_density_max         0.285
_refine_diff_density_min         -0.299
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         2994
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0353
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0604P)^2^+0.5161P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0980
_refine_ls_wR_factor_ref         0.1005
_reflns_number_gt                2772
_reflns_number_total             2994
_reflns_threshold_expression     I>2\s(I)'
_cod_data_source_file            bt5631.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2231818
_cod_database_fobs_code          2231818