Frustrated Lewis Pair Behavior of [Cp2ZrOCR2CH2PPh2]+Cations
Xu, Xin; Kehr, Gerald; Daniliuc, Constantin G.; Erker, Gerhard; Organometallics 34 (2015) 2655–; doi:10.1021/om501312a

data_4085445
_publ_section_title
;
 Frustrated Lewis Pair Behavior of [Cp2ZrOCR2CH2PPh2]+Cations
;
_journal_issue                   11
_journal_name_full               Organometallics
_journal_page_first              2655
_journal_paper_doi               10.1021/om501312a
_journal_volume                  34
_journal_year                    2015
_chemical_formula_sum            'C50 H28 B F20 O2 P Zr'
_chemical_formula_weight         1173.72
_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                117.0930(10)
_cell_angle_beta                 90.7090(10)
_cell_angle_gamma                90.0330(10)
_cell_formula_units_Z            2
_cell_length_a                   10.7594(2)
_cell_length_b                   15.3845(3)
_cell_length_c                   15.5982(4)
_cell_measurement_reflns_used    5674
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      4.08
_cell_volume                     2298.39(9)
_computing_cell_refinement       'Collect (Nonius B.V., 1998)'
_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'XP (BrukerAXS, 2000)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Nonius KappaCCD APEXII'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'Montel mirror'
_diffrn_radiation_source         'rotating anode Nonius FR591'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.058
_diffrn_reflns_av_sigmaI/netI    0.0653
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            21583
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         4.08
_exptl_absorpt_coefficient_mu    0.398
_exptl_absorpt_correction_T_max  0.9882
_exptl_absorpt_correction_T_min  0.9538
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Denzo (Otwinowski, Borek, Majewski & Minor, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.696
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.435
_refine_diff_density_min         -0.608
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     724
_refine_ls_number_reflns         9225
_refine_ls_number_restraints     181
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.1069
_refine_ls_R_factor_gt           0.0758
_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^)+(0.0000P)^2^+11.5372P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1411
_refine_ls_wR_factor_ref         0.1601
_reflns_number_gt                6963
_reflns_number_total             9225
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om501312a_si_002.cif
_cod_data_source_block           erk7711
_cod_depositor_comments
'Adding full bibliography for 4085439--4085445.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4085445