Scandium, Yttrium, and Lanthanum Benzyl and Alkynyl Complexes with theN-(2-Pyrrolidin-1-ylethyl)-1,4-diazepan-6-amido Ligand: Synthesis, Characterization, andZ-Selective Catalytic Linear Dimerization of Phenylacetylenes
Ge, Shaozhong; Meetsma, Auke; Hessen, Bart; Organometallics 28 (2009) 719–; doi:10.1021/om8004228

data_4068263
_publ_section_related_literature
;
;
_publ_section_title
;
 Scandium, Yttrium, and Lanthanum Benzyl and Alkynyl Complexes with
 theN-(2-Pyrrolidin-1-ylethyl)-1,4-diazepan-6-amido Ligand: Synthesis,
 Characterization, andZ-Selective Catalytic Linear Dimerization of
 Phenylacetylenes
;
_journal_issue                   3
_journal_name_full               Organometallics
_journal_page_first              719
_journal_paper_doi               10.1021/om8004228
_journal_volume                  28
_journal_year                    2009
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C28 H43 La N4'
_chemical_formula_sum            'C28 H43 La N4'
_chemical_formula_weight         574.58
_chemical_name_systematic        ?
_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     heavy
_atom_sites_solution_secondary   direct
_audit_creation_date             '2007-05-22  08:16:18'
_audit_creation_method
;
 PLATON <TABLE ACC> option    (version :: 250307)
 SHELXL97-2 & Manual Editing
;
_audit_update_record
;
?

2007-08-06 # Formatted by publCIF
;
_cell_angle_alpha                75.3451(15)
_cell_angle_beta                 89.2363(15)
_cell_angle_gamma                82.9433(15)
_cell_formula_units_Z            4
_cell_length_a                   9.2008(8)
_cell_length_b                   16.3686(15)
_cell_length_c                   18.2607(17)
_cell_measurement_reflns_used    7502
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.44
_cell_volume                     2640.1(4)
_computing_cell_refinement       'SAINT-Plus, Version 6.45, (Bruker, 2006)'
_computing_data_collection       'SMART, Version 5.632, (Bruker, 2006)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics
;
 PLATON (Spek, 2003)
 PLUTO (Meetsma, 2007)
;
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
;
 DIRDIF-99 (Beurskens et al., 1999)
;
_diffrn_ambient_temperature      100(1)
_diffrn_detector_area_resol_mean 66.06
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type
;
  Bruker Smart Apex; CCD area detector
;
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_detector
;
  CCD area-detector
;
_diffrn_radiation_monochromator  'parallel mounted graphite'
_diffrn_radiation_source         'fine focus sealed Siemens Mo tube '
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_sigmaI/netI    0.0577
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            22620
_diffrn_reflns_reduction_process
;
 Intensity data were corrected for Lorentz and polarization
  effects, decay and absorption and reduced to F~o~^2^
  using SAINT-Plus & SADABS (Bruker, 2006).
;
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.44
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.640
_exptl_absorpt_correction_T_max  0.8079
_exptl_absorpt_correction_T_min  0.5204
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS, (Bruker, 2006))'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.803
_refine_diff_density_min         -0.925
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     601
_refine_ls_number_reflns         11641
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0390
_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^)+(0.0548P)^2^+0.0P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0917
_refine_ls_wR_factor_ref         0.0997
_reflns_number_gt                9191
_reflns_number_total             11641
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om8004228_si_004.cif
_cod_data_source_block           DATNAM
_cod_database_code               4068263
_vrn_publ_code_frame_time_sec    10.0
_vrn_publ_code_meas_time_hour    7.9