Unusual alkyl group activation and cationic complex formation from a novel lutetium dialkyl complex supported by a tridentate monoanionic ligand
Cameron, Thomas M.; Gordon, John C.; Michalczyk, Ryszard; Scott, Brian L.; Chemical Communications (Cambridge, United Kingdom)  (2003) 2282–2283; doi:10.1039/b306889g

data_7113440
_publ_section_title
;
 Unusual alkyl group activation and cationic complex formation from a
 novel lutetium dialkyl complex supported by a tridentate monoanionic
 ligand
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   18
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              2282
_journal_page_last               2283
_journal_paper_doi               10.1039/b306889g
_journal_year                    2003
_chemical_formula_sum            'C48 H74 Lu N3 Si2'
_chemical_formula_weight         924.25
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 104.742(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.450(5)
_cell_length_b                   14.220(4)
_cell_length_c                   19.167(5)
_cell_measurement_temperature    293(2)
_cell_volume                     4863(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_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  0.0298
_diffrn_reflns_av_sigmaI/netI    0.0241
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            30592
_diffrn_reflns_theta_full        25.37
_diffrn_reflns_theta_max         25.37
_diffrn_reflns_theta_min         1.14
_exptl_absorpt_coefficient_mu    2.112
_exptl_absorpt_correction_T_max  0.7857
_exptl_absorpt_correction_T_min  0.6312
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1928
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.901
_refine_diff_density_min         -0.917
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.115
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     511
_refine_ls_number_reflns         8637
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.115
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0533
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0296P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0998
_refine_ls_wR_factor_ref         0.1009
_reflns_number_gt                7899
_reflns_number_total             8637
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7104800
_cod_data_source_file            b306889g.txt
_cod_data_source_block           ccd721
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7113440