Generation of cationic indenyl silylamide gadolinium and scandium complexes [(Ind)Ln{N(SiMe3)2}]+[B(C6F5)4]− and their reactivity for 1,3-butadiene polymerization
Tardif, Olivier; Kaita, Shojiro; Dalton Transactions  (2008) 2531–2533; doi:10.1039/b801707g

data_7003967
_publ_section_title
;
 Generation of cationic indenyl silylamide gadolinium and scandium
 complexes [(Ind)Ln{N(SiMe3)2}]+[B(C6F5)4]&#x2212; and their reactivity
 for 1,3-butadiene polymerization
;
_journal_issue                   19
_journal_name_full               'Dalton Transactions'
_journal_page_first              2531
_journal_page_last               2533
_journal_paper_doi               10.1039/b801707g
_journal_year                    2008
_chemical_formula_moiety         'C24 H38 N2 Sc Si2, C24 B F20'
_chemical_formula_sum            'C48 H38 B F20 N2 Sc Si2'
_chemical_formula_weight         1134.75
_chemical_name_common            (IndMe)(PhNMe2)ScNTMS
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.813(7)
_cell_angle_beta                 92.136(4)
_cell_angle_gamma                97.660(11)
_cell_formula_units_Z            2
_cell_length_a                   12.125(3)
_cell_length_b                   13.378(5)
_cell_length_c                   14.834(4)
_cell_measurement_reflns_used    2077
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      30.9952
_cell_measurement_theta_min      3.1698
_cell_volume                     2364.4(12)
_computing_cell_refinement       'CrystalClear SM'
_computing_data_collection       'CrystalClear SM (Rigaku/MSC, 2005)'
_computing_data_reduction        'CrystalClear SM'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Rigaku AFC-8 with Saturn70 CCD detector'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_av_sigmaI/netI    0.0556
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            26223
_diffrn_reflns_theta_full        31.00
_diffrn_reflns_theta_max         31.00
_diffrn_reflns_theta_min         3.00
_diffrn_source                   'fine-focus rotating anode'
_exptl_absorpt_coefficient_mu    0.324
_exptl_absorpt_correction_T_max  0.9382
_exptl_absorpt_correction_T_min  0.8698
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   NUMABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1148
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.513
_refine_diff_density_min         -0.544
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     677
_refine_ls_number_reflns         14514
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0456
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0735P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1214
_refine_ls_wR_factor_ref         0.1371
_reflns_number_gt                10210
_reflns_number_total             14514
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b801707g.txt
_cod_data_source_block           compound5
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Numerical' changed to 'numerical'
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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               7003967