Contrasting the Reactivity of Ethylene and Propylene with P/Al and P/B Frustrated Lewis Pairs
Ménard, Gabriel; Tran, Lina; McCahill, Jenny S. J.; Lough, Alan J.; Stephan, Douglas W.; Organometallics 32 (2013) 6759–; doi:10.1021/om400222w

data_4081725
_publ_section_title
;
 Contrasting the Reactivity of Ethylene and Propylene with P/Al and P/B
 Frustrated Lewis Pairs
;
_journal_issue                   22
_journal_name_full               Organometallics
_journal_page_first              6759
_journal_paper_doi               10.1021/om400222w
_journal_volume                  32
_journal_year                    2013
_chemical_formula_sum            'C29 H Al2 I6 P'
_chemical_formula_weight         1195.63
_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                82.234(11)
_cell_angle_beta                 86.866(11)
_cell_angle_gamma                62.200(10)
_cell_formula_units_Z            2
_cell_length_a                   11.611(4)
_cell_length_b                   12.081(4)
_cell_length_c                   15.584(5)
_cell_measurement_temperature    150(2)
_cell_volume                     1915.9(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_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  0.0318
_diffrn_reflns_av_sigmaI/netI    0.0467
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            25030
_diffrn_reflns_theta_full        27.63
_diffrn_reflns_theta_max         27.63
_diffrn_reflns_theta_min         1.32
_exptl_absorpt_coefficient_mu    4.967
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6110
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    2.073
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1068
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.616
_refine_diff_density_min         -4.793
_refine_diff_density_rms         0.279
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.359
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         8573
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.359
_refine_ls_R_factor_all          0.0914
_refine_ls_R_factor_gt           0.0610
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+2.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1943
_refine_ls_wR_factor_ref         0.2159
_reflns_number_gt                6053
_reflns_number_total             8573
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om400222w_si_002.cif
_cod_data_source_block           gm031_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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        1915.8(10)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4081725