Lutetium alkyl and hydride complexes in a non-cyclopentadienyl coordination environment.
Konkol, Marcin; Spaniol, Thomas P.; Kondracka, Małgorzata; Okuda, Jun; Dalton transactions (Cambridge, England : 2003)  (2007) 4095–4102; doi:10.1039/b710228n

data_7006225
_publ_section_title
;
 Lutetium alkyl and hydride complexes in a non-cyclopentadienyl
 coordination environment.
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4095
_journal_page_last               4102
_journal_paper_doi               10.1039/b710228n
_journal_year                    2007
_chemical_formula_sum            'C55.75 H74 Lu O5.75 S'
_chemical_formula_weight         1043.18
_chemical_name_common
;
Bis(tetrahydrofurane)-thiobis(6-tert-butyl-4-methylphenolato)-
triphenylmethoxy-lutetium(iii)
;
_chemical_name_systematic
;
Bis(tetrahydrofurane)-thiobis(6-tert-butyl-4-methylphenolato)-
triphenylmethoxy-lutetium(III)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 108.832(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   33.017(5)
_cell_length_b                   18.291(3)
_cell_length_c                   20.635(3)
_cell_measurement_reflns_used    925
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      18.54
_cell_measurement_theta_min      2.62
_cell_volume                     11795(3)
_computing_cell_refinement       'Bruker SMART (2001)'
_computing_data_collection       'Bruker SMART (2001)'
_computing_data_reduction        'Bruker SAINT+ (1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-97 (Altomare et al, 1997)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0954
_diffrn_reflns_av_sigmaI/netI    0.0741
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            80196
_diffrn_reflns_theta_full        28.40
_diffrn_reflns_theta_max         28.40
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    1.750
_exptl_absorpt_correction_T_max  0.8044
_exptl_absorpt_correction_T_min  0.3868
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.175
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4332
_exptl_crystal_size_max          0.67
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.116
_refine_diff_density_min         -0.547
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     573
_refine_ls_number_reflns         14774
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0936
_refine_ls_R_factor_gt           0.0501
_refine_ls_shift/su_max          0.076
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0723P)^2^+10.7922P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1294
_refine_ls_wR_factor_ref         0.1488
_reflns_number_gt                9713
_reflns_number_total             14774
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b710228n.txt
_cod_data_source_block           mk5
_cod_original_cell_volume        11794(3)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7006225