The influence of electron delocalization upon the stability and structure of potential N-heterocyclic carbene precursors with 1,3-diaryl-imidazolidine-4,5-dione skeletons
Hobbs, Matthew G.; Forster, Taryn D.; Borau-Garcia, Javier; Knapp, Chrissy J.; Tuononen, Heikki M.; Roesler, Roland; New Journal of Chemistry 34 (2010) 1295–; doi:10.1039/b9nj00771g

data_7053434
_publ_section_title
;
 The influence of electron delocalization upon the stability and structure
 of potential N-heterocyclic carbene precursors with
 1,3-diaryl-imidazolidine-4,5-dione skeletons
;
_journal_issue                   7
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1295
_journal_paper_doi               10.1039/b9nj00771g
_journal_volume                  34
_journal_year                    2010
_chemical_formula_moiety         'C29 H38 N2 O4'
_chemical_formula_sum            'C29 H38 N2 O4'
_chemical_formula_weight         478.61
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.300(2)
_cell_length_b                   12.239(2)
_cell_length_c                   11.804(1)
_cell_measurement_reflns_used    1896
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      22.48
_cell_measurement_theta_min      4.86
_cell_volume                     2788.3(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       ' \w and \f '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.1060
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_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -20
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_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6812
_diffrn_reflns_theta_full        22.48
_diffrn_reflns_theta_max         22.48
_diffrn_reflns_theta_min         4.86
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_max  0.9955
_exptl_absorpt_correction_T_min  0.9940
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV: (Blessing, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.140
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
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_refine_ls_extinction_method     none
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_refine_ls_R_factor_all          0.0887
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_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^)+(0.0440P)^2^+0.7371P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1098
_refine_ls_wR_factor_ref         0.1275
_reflns_number_gt                1398
_reflns_number_total             1896
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b9nj00771g.txt
_cod_data_source_block           shelxl3c
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        2788.3(4)
_cod_database_code               7053434