4,4'-Difluoro-2,2'-[imidazolidine-1,3-diylbis(methylene)]diphenol
Rivera, Augusto; Nerio, Luz Stella; Ríos-Motta, Jaime; Kučeráková, Monika; Dušek, Michal; Acta Crystallographica Section E 68 (2012) o3043–o3044; doi:10.1107/S1600536812040329

data_2236618
_publ_section_title
;
 4,4'-Difluoro-2,2'-[imidazolidine-1,3-diylbis(methylene)]diphenol
;
_journal_coeditor_code           SJ5264
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3043
_journal_page_last               o3044
_journal_paper_doi               10.1107/S1600536812040329
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C17 H18 F2 N2 O2'
_chemical_formula_moiety         'C17 H18 F2 N2 O2'
_chemical_formula_sum            'C17 H18 F2 N2 O2'
_chemical_formula_weight         320.3
_chemical_name_systematic
;
4,4'-Difluoro-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'
_cell_angle_alpha                90
_cell_angle_beta                 99.4807(17)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.5952(2)
_cell_length_b                   9.7018(2)
_cell_length_c                   16.2065(3)
_cell_measurement_reflns_used    21321
_cell_measurement_temperature    119.9(6)
_cell_measurement_theta_max      67.02
_cell_measurement_theta_min      4.55
_cell_volume                     1488.07(5)
_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
'<i>JANA2006</i> (Pet\<r\'i\<cek <i>et al.</i>, 2006)'
_computing_structure_refinement
'<i>JANA2006</i> (Pet\<r\'i\<cek <i>et al.</i>, 2006)'
_computing_structure_solution    '<i>SUPERFLIP</i> (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      119.9
_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  'Agilent Xcalibur (Atlas, Gemini ultra)'
_diffrn_measurement_method       '\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  0.0253
_diffrn_reflns_av_sigmaI/netI    0.007
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            35554
_diffrn_reflns_reduction_process
;
Integration of the CCD images was done by program CrysAlisPro
(Agilent Technologies, 2010). The same program was used for indexing of the
crystal shape and absorption correction.
;
_diffrn_reflns_theta_full        67.12
_diffrn_reflns_theta_max         67.12
_diffrn_reflns_theta_min         5.02
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.938
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.123
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2010)
;
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.4294
_exptl_crystal_description       'polygon shape'
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.347
_exptl_crystal_size_mid          0.217
_exptl_crystal_size_min          0.206
_refine_diff_density_max         0.19
_refine_diff_density_min         -0.17
_refine_ls_extinction_coef       9E2(4)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_ref   2.21
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_constraints    66
_refine_ls_number_parameters     215
_refine_ls_number_reflns         2669
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0336
_refine_ls_R_factor_gt           0.0312
_refine_ls_shift/su_max          0.0092
_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          0.1061
_refine_ls_wR_factor_ref         0.1078
_reflns_number_gt                2452
_reflns_number_total             2669
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            sj5264.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-P 2yabc'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2236618
_cod_database_fobs_code          2236618