Half-Sandwich Group 4 Salicyloxazoline Catalysts
Coles, Stuart R.; Clarkson, Guy J.; Gott, Andrew L.; Munslow, Ian J.; Spitzmesser, Stefan K.; Scott, Peter; Organometallics 25 (2006) 6019–; doi:10.1021/om060687h

data_4074479
_publ_section_title
;
 Half-Sandwich Group 4 Salicyloxazoline Catalysts
;
_journal_issue                   26
_journal_name_full               Organometallics
_journal_page_first              6019
_journal_paper_doi               10.1021/om060687h
_journal_volume                  25
_journal_year                    2006
_chemical_formula_sum            'C29 H43 Cl2 N O2 Zr'
_chemical_formula_weight         599.76
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.5400(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.4657(6)
_cell_length_b                   16.7741(10)
_cell_length_c                   9.6448(6)
_cell_measurement_reflns_used    4935
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      28.11
_cell_measurement_theta_min      2.78
_cell_volume                     1494.86(16)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1994)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.916
_diffrn_measurement_device_type  'Siemens SMART diffractometer'
_diffrn_measurement_method       '\w 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  0.0805
_diffrn_reflns_av_sigmaI/netI    0.1899
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9665
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         28.97
_diffrn_reflns_theta_min         2.16
_diffrn_standards_decay_%        nil
_exptl_absorpt_coefficient_mu    0.571
_exptl_absorpt_correction_T_max  0.9243
_exptl_absorpt_correction_T_min  0.8588
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             628
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.040
_refine_diff_density_min         -1.582
_refine_diff_density_rms         0.108
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.08(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.874
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     330
_refine_ls_number_reflns         6630
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.873
_refine_ls_R_factor_all          0.1160
_refine_ls_R_factor_gt           0.0669
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0413P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1246
_refine_ls_wR_factor_ref         0.1396
_reflns_number_gt                3807
_reflns_number_total             6630
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om060687hsi20060731_115638.cif
_cod_data_source_block           src1
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               4074479