Epoxide-Opening and Group-Transfer Reactions Mediated by Monomeric Zirconium Imido Complexes
Suzanne A. Blum; Patrick J. Walsh; Robert G. Bergman; Journal of the American Chemical Society 125 (2003) 14276–14277; doi:10.1021/ja037267t

data_4114399
_publ_section_title
;
 Epoxide-Opening and Group-Transfer Reactions Mediated by Monomeric
 Zirconium Imido Complexes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14276
_journal_page_last               14277
_journal_paper_doi               10.1021/ja037267t
_journal_volume                  125
_journal_year                    2003
_chemical_formula_moiety         'C21 H29 N O Zr '
_chemical_formula_sum            'C21 H29 N O Zr'
_chemical_formula_weight         402.69
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             'Fri Nov  1 13:47:20 2002'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                90
_cell_angle_beta                 104.344(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.9810(7)
_cell_length_b                   17.469(2)
_cell_length_c                   14.626(1)
_cell_measurement_reflns_used    2788
_cell_measurement_temperature    123.2
_cell_measurement_theta_max      24.6
_cell_measurement_theta_min      2.3
_cell_volume                     1975.6(3)
_computing_cell_refinement       'Bruker SAINT v5.04'
_computing_data_collection       'Bruker SMART v5.0'
_computing_data_reduction        'Bruker SAINT v5.04'
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_diffrn_measured_fraction_theta_full 0.9801
_diffrn_measured_fraction_theta_max 0.9801
_diffrn_measurement_device_type  'SMART CCD'
_diffrn_measurement_method       \w-scan
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.046
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            3433
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_exptl_absorpt_coefficient_mu    0.563
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.550
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_description       blade
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.51
_refine_diff_density_min         -0.72
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.398
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     217
_refine_ls_number_reflns         2360
_refine_ls_R_factor_gt           0.0400
_refine_ls_shift/su_max          0.0002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00022|Fo|^2^]'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                2360
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_reflns_threshold_expression     F^2^>3.0\s(F^2^)
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_cod_original_sg_symbol_H-M      'P 21/c '
_cod_original_formula_sum        'C21 H29 N O Zr '
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