Lanthanide Carboxylate Precursors for Diene Polymerization Catalysis: Syntheses, Structures, and Reactivity with Et2AlCl
Evans, William J.; Giarikos, Dimitrios G.; Ziller, Joseph W.; Organometallics 20 (2001) 5751–; doi:10.1021/om010887n

data_4077451
_publ_section_title
;
 Lanthanide Carboxylate Precursors for Diene Polymerization
 Catalysis:&#x00A0; Syntheses, Structures, and Reactivity with Et2AlCl
;
_journal_issue                   26
_journal_name_full               Organometallics
_journal_page_first              5751
_journal_paper_doi               10.1021/om010887n
_journal_volume                  20
_journal_year                    2001
_chemical_formula_sum            'C61 H91 N5 Nd2 O12'
_chemical_formula_weight         1374.87
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
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_cell_angle_alpha                90.00
_cell_angle_beta                 101.5970(10)
_cell_angle_gamma                90.00
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_cell_length_a                   11.4336(8)
_cell_length_b                   16.1820(12)
_cell_length_c                   18.0028(13)
_cell_measurement_temperature    158(2)
_cell_volume                     3262.9(4)
_computing_cell_refinement       'Bruker SMART/SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      158(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
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_diffrn_reflns_limit_h_min       -12
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_diffrn_reflns_limit_k_min       -18
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_diffrn_reflns_limit_l_min       -19
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_diffrn_reflns_theta_full        23.29
_diffrn_reflns_theta_max         23.29
_diffrn_reflns_theta_min         1.71
_diffrn_standards_decay_%        '< 1.0'
_exptl_absorpt_coefficient_mu    1.633
_exptl_absorpt_correction_T_max  0.7254
_exptl_absorpt_correction_T_min  0.6761
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            pale_purple
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1416
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_exptl_crystal_size_min          0.21
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0244P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0704
_refine_ls_wR_factor_ref         0.0792
_reflns_number_gt                3771
_reflns_number_total             4675
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om010887n.cif
_cod_data_source_block           dg5
_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 2.4.2 from 2011-04-26.

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_sg_symbol_H-M      P2(1)/n
_cod_database_code               4077451