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_4087977
_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            'C21 H32 N2 O2'
_chemical_formula_weight         344.48
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 97.497(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.892(3)
_cell_length_b                   14.886(5)
_cell_length_c                   15.369(5)
_cell_measurement_reflns_used    5860
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.73
_cell_measurement_theta_min      2.51
_cell_volume                     2016.9(12)
_computing_cell_refinement       'SAINT V7.66A (Bruker AXS, 2013)'
_computing_data_collection       'Bruker APEX2(Bruker AXS, 2013)'
_computing_data_reduction        'SAINT V7.66A (Bruker AXS, 2013)'
_computing_molecular_graphics    'XSHELL (Bruker AXS, 2007)'
_computing_publication_material  'APEX2 Suite (Bruker AXS, 2013)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_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  0.0332
_diffrn_reflns_av_unetI/netI     0.0285
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            21100
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         28.969
_diffrn_reflns_theta_min         1.912
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_T_max  0.89
_exptl_absorpt_correction_T_min  0.72
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.134
_exptl_crystal_description       plate
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.445
_refine_diff_density_min         -0.391
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         5319
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0710
_refine_ls_R_factor_gt           0.0526
_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^)+(0.0701P)^2^+0.8419P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1377
_refine_ls_wR_factor_ref         0.1509
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4053
_reflns_number_total             5319
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om5b00771_si_002.cif
_cod_data_source_block           BoMCptetH_isomerB
_cod_original_cell_volume        2017.1(11)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4087977
_shelx_estimated_absorpt_t_min   0.983
_shelx_estimated_absorpt_t_max   0.992
_shelxl_version_number           2014/6
_shelx_res_checksum              2796
_shelx_hkl_checksum              88544