4,4'-Di-<i>tert</i>-butyl-2,2'-[imidazolidine-1,3-diylbis(methylene)]diphenol
Rivera, Augusto; Nerio, Luz Stella; Bolte, Michael; Acta Crystallographica Section E 69 (2013) o1166–; doi:10.1107/S1600536813017157

data_2238255
_publ_section_title
;
 4,4'-Di-<i>tert</i>-butyl-2,2'-[imidazolidine-1,3-diylbis(methylene)]diphenol
;
_journal_coeditor_code           SJ5337
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1166
_journal_paper_doi               10.1107/S1600536813017157
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C25 H36 N2 O2'
_chemical_formula_moiety         'C25 H36 N2 O2'
_chemical_formula_sum            'C25 H36 N2 O2'
_chemical_formula_weight         396.56
_chemical_name_systematic
;
4,4'-Di-<i>tert</i>-butyl-2,2'-[imidazolidine-1,3-diylbis(methylene)]diphenol
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 109.168(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.0879(16)
_cell_length_b                   6.2110(4)
_cell_length_c                   17.9086(16)
_cell_measurement_reflns_used    20905
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.03
_cell_measurement_theta_min      2.05
_cell_volume                     2215.6(3)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2001)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2001)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2001)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Stoe IPDS II two-circle'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1010
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22835
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         2.045
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.189
_exptl_crystal_description       block
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.190
_refine_diff_density_max         0.415
_refine_diff_density_min         -0.392
_refine_ls_extinction_coef       0.037(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         3909
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.129
_refine_ls_R_factor_all          0.1333
_refine_ls_R_factor_gt           0.1193
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0705P)^2^+10.9502P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3179
_refine_ls_wR_factor_ref         0.3239
_reflns_number_gt                3131
_reflns_number_total             3909
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj5337.cif
_cod_data_source_block           I
_cod_database_code               2238255
_cod_database_fobs_code          2238255
_shelx_estimated_absorpt_t_min   0.982
_shelx_estimated_absorpt_t_max   0.986
_shelx_hkl_checksum              9666
_shelx_res_checksum              69004
_shelxl_version_number           2.013