Correction to Structure, Dynamics, and Polymerization Activity of Zirconocenium Ion Pairs Generated with Boron-C6F5Compounds and Al2R6
Mathis, Déborah; Couzijn, Erik P. A.; Chen, Peter; Organometallics 31 (2012) 2117–; doi:10.1021/om300090p

data_4076596
_publ_section_title
;
 Correction to Structure, Dynamics, and Polymerization Activity of
 Zirconocenium Ion Pairs Generated with Boron-C6F5Compounds and Al2R6
;
_journal_issue                   5
_journal_name_full               Organometallics
_journal_page_first              2117
_journal_paper_doi               10.1021/om300090p
_journal_volume                  31
_journal_year                    2012
_chemical_compound_source        'LOC ETH Zurich'
_chemical_formula_moiety         'C40 H36 Al F15 Zr '
_chemical_formula_sum            'C40 H36 Al F15 Zr'
_chemical_formula_weight         919.900
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           maXus
_cell_angle_alpha                90.00
_cell_angle_beta                 94.0228(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.3860(3)
_cell_length_b                   14.1535(4)
_cell_length_c                   20.6080(7)
_cell_measurement_reflns_used    27325
_cell_measurement_temperature    173
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.425
_cell_volume                     3894.75(19)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       KappaCCD
_computing_data_reduction
'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
'SIR97(Altomare et al., J. Appl. Cryst.,1999)'
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device       KappaCCD
_diffrn_measurement_method       CCD
_diffrn_orient_matrix_type       X=UH
_diffrn_orient_matrix_UB_11      0.01308
_diffrn_orient_matrix_UB_12      -0.07373
_diffrn_orient_matrix_UB_13      -0.00063
_diffrn_orient_matrix_UB_21      -0.01447
_diffrn_orient_matrix_UB_22      -0.00197
_diffrn_orient_matrix_UB_23      -0.06913
_diffrn_orient_matrix_UB_31      0.04733
_diffrn_orient_matrix_UB_32      0.00502
_diffrn_orient_matrix_UB_33      -0.01005
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           ' MoK\a'
_diffrn_radiation_wavelength_id  all
_diffrn_reflns_av_R_equivalents  0.068
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            23467
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.45
_exptl_absorpt_coefficient_mu    0.406
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Cube
_exptl_crystal_F_000             1856.0
_exptl_crystal_size_max          .42
_exptl_crystal_size_mid          .39
_exptl_crystal_size_min          .21
_refine_diff_density_max         1.848
_refine_diff_density_min         -1.176
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.816
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     429
_refine_ls_number_reflns         8588
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.816
_refine_ls_R_factor_all          0.1271
_refine_ls_R_factor_gt           0.0987
_refine_ls_shift/su_max          0.031
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+ (0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2683
_refine_ls_wR_factor_ref         0.2891
_reflns_number_gt                6212
_reflns_number_total             8588
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om300090p_si_001.cif
_cod_data_source_block           global
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3894.7(2)
_cod_original_sg_symbol_H-M      'P 21/n        '
_cod_original_formula_sum        'C40 H36 Al F15 Zr '
_cod_database_code               4076596