Umbrella motion in aziridines: use of simple chemical inputs to reversibly control the rate of pyramidal inversion.
Davies, Mark W; Clarke, Adam J; Clarkson, Guy J; Shipman, Michael; Tucker, James H R; Chemical communications (Cambridge, England)  (2007) 5078–5080; doi:10.1039/b712447c

data_7102342
_publ_section_title
;
 Umbrella motion in aziridines: use of simple chemical inputs to
 reversibly control the rate of pyramidal inversion.
;
_journal_issue                   47
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              5078
_journal_page_last               5080
_journal_paper_doi               10.1039/b712447c
_journal_year                    2007
_chemical_formula_sum            'C20 H18 Br2 N2 Pd'
_chemical_formula_weight         552.58
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                76.598(2)
_cell_angle_beta                 88.601(2)
_cell_angle_gamma                89.842(2)
_cell_formula_units_Z            8
_cell_length_a                   14.0049(14)
_cell_length_b                   14.1051(14)
_cell_length_c                   20.955(2)
_cell_measurement_reflns_used    5374
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.55
_cell_volume                     4025.6(7)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1994)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.903
_diffrn_measurement_device_type  'Siemens SMART diffractometer'
_diffrn_measurement_method       '\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  0.0653
_diffrn_reflns_av_sigmaI/netI    0.1048
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            47727
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         29.08
_diffrn_reflns_theta_min         1.74
_diffrn_standards_decay_%        nil
_exptl_absorpt_coefficient_mu    4.897
_exptl_absorpt_correction_T_max  0.6402
_exptl_absorpt_correction_T_min  0.1416
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.823
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2144
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.844
_refine_diff_density_min         -0.862
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     901
_refine_ls_number_reflns         19482
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.1402
_refine_ls_R_factor_gt           0.0645
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0853P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1505
_refine_ls_wR_factor_ref         0.1788
_reflns_number_gt                10092
_reflns_number_total             19482
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b712447c.txt
_cod_data_source_block           md2
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7102342