C3-Symmetric Chiral Organolanthanide Complexes: Synthesis, Characterization, and Stereospecific Polymerization of α-Olefins‖
Lukešová, Lenka; Ward, Benjamin D.; Bellemin-Laponnaz, Stéphane; Wadepohl, Hubert; Gade, Lutz H.; Organometallics 26 (2007) 4652–; doi:10.1021/om700504f

data_4073639
_publ_section_title
;
 C3-Symmetric Chiral Organolanthanide Complexes:&#x00A0; Synthesis,
 Characterization, and Stereospecific Polymerization of \a-Olefins&#x2016;
;
_journal_issue                   18
_journal_name_full               Organometallics
_journal_page_first              4652
_journal_paper_doi               10.1021/om700504f
_journal_volume                  26
_journal_year                    2007
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C32 H66 Lu1 N3 O3 Si3'
_chemical_formula_sum            'C32 H66 Lu N3 O3 Si3'
_chemical_formula_weight         800.12
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             05-07-08
_audit_creation_method           CRYSTALS_ver_12.50
_cell_angle_alpha                90
_cell_angle_beta                 102.054(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.2048(10)
_cell_length_b                   19.1148(19)
_cell_length_c                   10.3849(10)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    173
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     1981.0(3)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius BV, 1997)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SHELXS 86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      173
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            13330
_diffrn_reflns_theta_full        30.794
_diffrn_reflns_theta_max         32.077
_diffrn_reflns_theta_min         2.005
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.614
_exptl_absorpt_correction_T_max  0.59
_exptl_absorpt_correction_T_min  0.52
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_description       prism
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         3.81
_refine_diff_density_min         -2.76
_refine_ls_abs_structure_details 'Flack, 1159 Friedel-pairs'
_refine_ls_abs_structure_Flack   0.001(5)
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0563
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         12143
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.0300
_refine_ls_shift/su_max          0.007112
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] 
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ 
 A~i~ are: 
 1.59 -0.270 1.19 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0352
_refine_ls_wR_factor_gt          0.0341
_refine_ls_wR_factor_ref         0.0341
_reflns_limit_h_max              14
_reflns_limit_h_min              -15
_reflns_limit_k_max              28
_reflns_limit_k_min              -28
_reflns_limit_l_max              15
_reflns_limit_l_min              0
_reflns_number_gt                12143
_reflns_number_total             13302
_reflns_threshold_expression     I>3.00u(I)
_cod_data_source_file            om700504f-file001.cif
_cod_data_source_block           complex_2b
_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_sg_symbol_H-M      'P 1 21 1 '
_cod_original_formula_sum        'C32 H66 Lu1 N3 O3 Si3'
_cod_database_code               4073639