ansa-Bis(fluorenyl)neodymium Catalysts for Cyclocopolymerization of Ethylene with Butadiene
Thuilliez, Julien; Ricard, Louis; Nief, François; Boisson, Fernande; Boisson, Christophe; Macromolecules 42 (2009) 3774–; doi:10.1021/ma9003852

data_1513288
_publ_section_title
;
 ansa-Bis(fluorenyl)neodymium Catalysts for Cyclocopolymerization of
 Ethylene with Butadiene
;
_journal_issue                   11
_journal_name_full               Macromolecules
_journal_page_first              3774
_journal_paper_doi               10.1021/ma9003852
_journal_volume                  42
_journal_year                    2009
_chemical_formula_sum            'C56 H87 B2 Li Nd O3 Si'
_chemical_formula_weight         1009.14
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                75.0600(10)
_cell_angle_beta                 71.0500(10)
_cell_angle_gamma                71.2000(10)
_cell_formula_units_Z            4
_cell_length_a                   16.5340(10)
_cell_length_b                   18.0490(10)
_cell_length_c                   21.2150(10)
_cell_measurement_temperature    150(2)
_cell_volume                     5584.9(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.845
_diffrn_measured_fraction_theta_max 0.845
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0174
_diffrn_reflns_av_sigmaI/netI    0.0394
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            41244
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    0.990
_exptl_absorpt_correction_T_max  0.8657
_exptl_absorpt_correction_T_min  0.8266
_exptl_absorpt_process_details   'Denzo/Scalepack (Otwinowski & Minor, 1996)'
_exptl_crystal_density_diffrn    1.200
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2136
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         5.332
_refine_diff_density_min         -3.291
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1183
_refine_ls_number_reflns         21641
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.1000
_refine_ls_R_factor_gt           0.0548
_refine_ls_shift/su_max          0.037
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0467P)^2^+25.5589P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1261
_refine_ls_wR_factor_ref         0.1582
_reflns_number_gt                14863
_reflns_number_total             21641
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ma9003852sup1.cif
_cod_data_source_block           ndflulio3
_cod_depositor_comments
;

2017-03-18
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C224 H348 B8 Li4 Nd4 O12 Si4'
_cod_original_formula_weight         4036.58
_cod_original_formula_units_Z            1
_cod_database_code               1513288