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_7003969
_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         'C26 H36 N Sc Si2'
_chemical_formula_sum            'C26 H36 N Sc Si2'
_chemical_formula_weight         463.70
_chemical_name_common            (IndMe)2ScNTMS
_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_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                 90.884(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.9022(17)
_cell_length_b                   15.712(2)
_cell_length_c                   14.570(2)
_cell_measurement_reflns_used    9982
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      31.0092
_cell_measurement_theta_min      3.5006
_cell_volume                     2495.5(6)
_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 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Rigaku AFC-8 with Saturn70 CCD detector'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'fine-focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0482
_diffrn_reflns_av_sigmaI/netI    0.0854
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            13713
_diffrn_reflns_theta_full        29.12
_diffrn_reflns_theta_max         29.12
_diffrn_reflns_theta_min         3.50
_exptl_absorpt_coefficient_mu    0.404
_exptl_absorpt_correction_T_max  0.8549
_exptl_absorpt_correction_T_min  0.6973
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   NUMABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.593
_refine_diff_density_min         -0.436
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.964
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         6624
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.964
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0396
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0468P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1037
_refine_ls_wR_factor_ref         0.1071
_reflns_number_gt                4428
_reflns_number_total             6624
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b801707g.txt
_cod_data_source_block           compound4
_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.

'_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_original_cell_volume        2495.5(7)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7003969