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_4327842
_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            'C18 H9 Nd O8'
_chemical_formula_weight         497.49
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 106.5810(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   17.1900(3)
_cell_length_b                   15.1901(3)
_cell_length_c                   25.3382(5)
_cell_measurement_reflns_used    9950
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      37.47
_cell_measurement_theta_min      2.23
_cell_volume                     6341.1(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0423
_diffrn_reflns_av_sigmaI/netI    0.0356
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            194453
_diffrn_reflns_theta_full        37.62
_diffrn_reflns_theta_max         37.62
_diffrn_reflns_theta_min         1.28
_exptl_absorpt_coefficient_mu    3.324
_exptl_absorpt_correction_T_max  0.7113
_exptl_absorpt_correction_T_min  0.2820
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'empirical (SADABS)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    2.084
_exptl_crystal_description       plate
_exptl_crystal_F_000             3856
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.11
_refine_diff_density_max         5.746
_refine_diff_density_min         -1.367
_refine_diff_density_rms         0.457
_refine_ls_extinction_coef       0.00023(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     974
_refine_ls_number_reflns         33503
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0358
_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^)+(0.0584P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0902
_refine_ls_wR_factor_ref         0.1105
_reflns_number_gt                24569
_reflns_number_total             33503
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2019346_si_001.cif
_cod_data_source_block           Ndndc
_cod_database_code               4327842