1,3-Bis(2,6-diisopropylphenyl)imidazolidin-2-ylidene
Giffin, Nick A.; Hendsbee, Arthur D.; Masuda, Jason D.; Acta Crystallographica Section E 66 (2010) o2194–; doi:10.1107/S1600536810029922

data_2227473
_publ_section_title
;
 1,3-Bis(2,6-diisopropylphenyl)imidazolidin-2-ylidene
;
_journal_coeditor_code           HB5563
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2194
_journal_paper_doi               10.1107/S1600536810029922
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C27 H38 N2'
_chemical_formula_moiety         'C27 H38 N2'
_chemical_formula_sum            'C27 H38 N2'
_chemical_formula_weight         390.59
_chemical_name_systematic
;
1,3-Bis(2,6-diisopropylphenyl)imidazolidin-2-ylidene
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 93.090(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.835(7)
_cell_length_b                   5.922(2)
_cell_length_c                   19.694(7)
_cell_measurement_reflns_used    9396
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.42
_cell_measurement_theta_min      2.24
_cell_volume                     2426.4(14)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_sigmaI/netI    0.0237
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            22607
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    0.062
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.716
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.069
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.183
_refine_diff_density_min         -0.135
_refine_ls_extinction_coef       0.0031(6)
_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   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         4259
_refine_ls_number_restraints     168
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0368
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0419P)^2^+0.6416P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0867
_refine_ls_wR_factor_ref         0.0966
_reflns_number_gt                3326
_reflns_number_total             4259
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            hb5563.cif
_cod_data_source_block           I
_cod_original_cell_volume        2426.2(14)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2227473
_cod_database_fobs_code          2227473