Cyclopentadienyl-bis(oxazoline) Magnesium and Zirconium Complexes in Aminoalkene Hydroaminations
Eedugurala, Naresh; Hovey, Megan; Ho, Hung-An; Jana, Barun; Lampland, Nicole L.; Ellern, Arkady; Sadow, Aaron D.; Organometallics 34 (2015) 5566–; doi:10.1021/acs.organomet.5b00771

data_4087980
_publ_section_title
;
 Cyclopentadienyl-bis(oxazoline) Magnesium and Zirconium Complexes in
 Aminoalkene Hydroaminations
;
_journal_issue                   23
_journal_name_full               Organometallics
_journal_page_first              5566
_journal_paper_doi               10.1021/acs.organomet.5b00771
_journal_volume                  34
_journal_year                    2015
_chemical_formula_sum            'C24 H45 N4 O2 Zr'
_chemical_formula_weight         512.86
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                97.7810(10)
_cell_angle_beta                 102.4350(10)
_cell_angle_gamma                93.2380(10)
_cell_formula_units_Z            2
_cell_length_a                   9.1768(7)
_cell_length_b                   10.8157(8)
_cell_length_c                   13.5557(10)
_cell_measurement_reflns_used    5700
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.64
_cell_measurement_theta_min      2.27
_cell_volume                     1296.68(17)
_computing_cell_refinement       'SAINT V7.66A (Bruker AXS, 2014)'
_computing_data_collection       'APEX2 Suite (Bruker AXS, 2014)'
_computing_data_reduction        'SAINT V7.66A (Bruker AXS, 2014)'
_computing_molecular_graphics    'XSHELL (Bruker AXS, 2007)'
_computing_publication_material  'APEX2 Suite (Bruker AXS, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0237
_diffrn_reflns_av_unetI/netI     0.0373
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13989
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.748
_diffrn_reflns_theta_min         1.556
_exptl_absorpt_coefficient_mu    0.450
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.67
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_description       plate
_exptl_crystal_F_000             546
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.011
_refine_diff_density_max         0.419
_refine_diff_density_min         -0.334
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         6660
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0313
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0365P)^2^+0.3288P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0715
_refine_ls_wR_factor_ref         0.0746
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5844
_reflns_number_total             6660
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om5b00771_si_002.cif
_cod_data_source_block           BoMCpZrNMe2
_cod_database_code               4087980
_shelx_estimated_absorpt_t_min   0.896
_shelx_estimated_absorpt_t_max   0.995
_shelxl_version_number           2014-3
_shelx_res_checksum              2159
_shelx_hkl_checksum              87403