Water-Free Neodymium 2,6-Naphthalenedicarboxylates Coordination Complexes and Their Application as Catalysts for Isoprene Polymerization
Inês Rodrigues; Ionut Mihalcea; Christophe Volkringer; Thierry Loiseau; Marc Visseaux; Inorganic Chemistry 51 (2012) 483–490; doi:10.1021/ic2019346

data_4327843
_publ_section_title
;
 Water-Free Neodymium 2,6-Naphthalenedicarboxylates Coordination Complexes
 and Their Application as Catalysts for Isoprene Polymerization
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              483
_journal_page_last               490
_journal_paper_doi               10.1021/ic2019346
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C13 H7 N0 Nd O6'
_chemical_formula_weight         403.43
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.070(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.0575(9)
_cell_length_b                   13.0531(9)
_cell_length_c                   6.9251(4)
_cell_measurement_reflns_used    9047
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.95
_cell_measurement_theta_min      3.13
_cell_volume                     1177.34(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0562
_diffrn_reflns_av_sigmaI/netI    0.0301
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            73399
_diffrn_reflns_theta_full        33.78
_diffrn_reflns_theta_max         33.78
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    4.433
_exptl_absorpt_correction_T_max  0.6911
_exptl_absorpt_correction_T_min  0.5025
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   empirical
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    2.276
_exptl_crystal_description       plate
_exptl_crystal_F_000             772
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.066
_refine_diff_density_min         -1.258
_refine_diff_density_rms         0.327
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.172
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         4714
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.172
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0246
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0447P)^2^+0.1212P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0614
_refine_ls_wR_factor_ref         0.0832
_reflns_number_gt                3856
_reflns_number_total             4714
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2019346_si_002.cif
_cod_data_source_block           Ndndcform
_cod_database_code               4327843