Functionalization of Complexed N2O in Bis(pentamethylcyclopentadienyl) Systems of Zirconium and Titanium.
Mindiola, Daniel J.; Watson, Lori A.; Meyer, Karsten; Hillhouse, Gregory L.; Organometallics 33 (2014) 2760–2769; doi:10.1021/om5002556

data_4083342
_publ_section_title
;
 Functionalization of Complexed N2O in Bis(pentamethylcyclopentadienyl)
 Systems of Zirconium and Titanium.
;
_journal_issue                   11
_journal_name_full               Organometallics
_journal_page_first              2760
_journal_page_last               2769
_journal_paper_doi               10.1021/om5002556
_journal_volume                  33
_journal_year                    2014
_chemical_formula_sum            'C36 H40 F3 N2 O4 S Ti'
_chemical_formula_weight         701.66
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_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                88.030(2)
_cell_angle_beta                 71.853(2)
_cell_angle_gamma                80.802(2)
_cell_formula_units_Z            2
_cell_length_a                   9.9259(9)
_cell_length_b                   13.1748(12)
_cell_length_c                   13.6486(12)
_cell_measurement_temperature    373(2)
_cell_volume                     1674.0(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      373(2)
_diffrn_measured_fraction_theta_full 0.825
_diffrn_measured_fraction_theta_max 0.825
_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  0.0277
_diffrn_reflns_av_sigmaI/netI    0.0744
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10137
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    0.377
_exptl_absorpt_correction_T_max  0.8953
_exptl_absorpt_correction_T_min  0.8639
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             734
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.507
_refine_diff_density_min         -0.336
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       0.0000(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         6879
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0838
_refine_ls_R_factor_gt           0.0602
_refine_ls_shift/su_max          7.890
_refine_ls_shift/su_mean         0.020
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0784P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1485
_refine_ls_wR_factor_ref         0.1581
_reflns_number_gt                4936
_reflns_number_total             6879
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om5002556_si_002.cif
_cod_data_source_block           danm04m
_cod_depositor_comments
'Adding full bibliography for 4083340--4083342.cif.'
_cod_database_code               4083342