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_4114400
_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           9
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      9
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_audit_creation_date             'Thu Aug 22 14:44:34 2002'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                90
_cell_angle_beta                 108.288(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.880(1)
_cell_length_b                   24.145(3)
_cell_length_c                   8.214(1)
_cell_measurement_reflns_used    1763
_cell_measurement_temperature    143.2
_cell_measurement_theta_max      22.5
_cell_measurement_theta_min      1.8
_cell_volume                     1860.5(4)
_computing_cell_refinement       'Bruker SAINT v5.04'
_computing_data_collection       'Bruker SMART v5.0'
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_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
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_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  0.045
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       0
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_diffrn_reflns_theta_max         24.72
_exptl_absorpt_coefficient_mu    0.598
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_exptl_absorpt_correction_T_min  0.520
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_description       tablet
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_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.45
_refine_diff_density_min         -1.01
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.160
_refine_ls_hydrogen_treatment    noref
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_refine_ls_number_reflns         1993
_refine_ls_R_factor_gt           0.0387
_refine_ls_shift/su_max          0.0007
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00022|Fo|^2^]'
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