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_4083340
_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 H43 F3 N2 O4 S Zr'
_chemical_formula_weight         748.00
_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                97.543(2)
_cell_angle_beta                 99.629(2)
_cell_angle_gamma                93.960(3)
_cell_formula_units_Z            4
_cell_length_a                   13.6603(17)
_cell_length_b                   13.7471(17)
_cell_length_c                   18.604(2)
_cell_measurement_temperature    293(2)
_cell_volume                     3399.8(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.946
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0964
_diffrn_reflns_av_sigmaI/netI    0.0789
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9371
_diffrn_reflns_theta_full        20.75
_diffrn_reflns_theta_max         20.75
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    0.443
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale red'
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular p'
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          40
_exptl_crystal_size_mid          150
_exptl_crystal_size_min          400
_refine_diff_density_max         1.018
_refine_diff_density_min         -0.944
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       0.0000(3)
_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   0.987
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     848
_refine_ls_number_reflns         6690
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0540
_refine_ls_shift/su_max          6.140
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0907P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1294
_refine_ls_wR_factor_ref         0.1342
_reflns_number_gt                5391
_reflns_number_total             6690
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om5002556_si_002.cif
_cod_data_source_block           danm01m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4083340--4083342.cif.
;
_cod_original_cell_volume        3399.7(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4083340