Structure−Reactivity Relationships in Rare-Earth Metal Carboxylate-Based Binary Ziegler-Type Catalysts
Fischbach, Andreas; Perdih, Franc; Herdtweck, Eberhardt; Anwander, Reiner; Organometallics 25 (2006) 1626–; doi:10.1021/om060052i

data_4075107
_publ_section_title
;
 Structure&#x2212;Reactivity Relationships in Rare-Earth Metal
 Carboxylate-Based Binary Ziegler-Type Catalysts
;
_journal_issue                   7
_journal_name_full               Organometallics
_journal_page_first              1626
_journal_paper_doi               10.1021/om060052i
_journal_volume                  25
_journal_year                    2006
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C68 H90 La2 O16 S4'
_chemical_formula_sum            'C68 H90 La2 O16 S4'
_chemical_formula_weight         1569.50
_chemical_name_systematic
;
 ? 
;
_space_group_IT_number           15
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_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 120.9598(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.0737(3)
_cell_length_b                   18.9165(2)
_cell_length_c                   16.9219(2)
_cell_measurement_reflns_used    5476
_cell_measurement_temperature    123(1)
_cell_measurement_theta_max      25.34
_cell_measurement_theta_min      2.15
_cell_volume                     7157.17(15)
_computing_cell_refinement       'DENZO (Nonius, 2000b)'
_computing_data_collection       'Kappa-CCD Control Software (Nonius, 2000a)'
_computing_data_reduction        'DENZO (Nonius, 2000b)'
_computing_molecular_graphics    'PLATON (Spek, 2001)'
_computing_publication_material  'PLATON (Spek, 2001)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1998)'
_computing_structure_solution    'SIR92 (Altomare, 1994)'
_diffrn_ambient_temperature      123(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 18
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Kappa CCD (Nonius)'
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'NONIUS FR 591 rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.024
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_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
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_diffrn_reflns_theta_max         25.34
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_diffrn_standards_number         none
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_exptl_absorpt_process_details
'(applied during the scaling procedure; Nonius, 2001b)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_meas      ?
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         6433
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0144P)^2^+14.5714P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0498
_refine_ls_wR_factor_ref         0.0520
_reflns_number_gt                5786
_reflns_number_total             6433
_reflns_threshold_expression     >2sigma(i)
_cod_data_source_file            om060052isi20060118_110237.cif
_cod_data_source_block           PERB-4099-123
_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 'multi scan'
changed to 'multi-scan' 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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        7157.16(15)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4075107