Novel Lanthanide-Based Polymeric Chains and Corresponding Ultrafast Dynamics in Solution
Dominique T. Thielemann; Melanie Klinger; Thomas J. A. Wolf; Yanhua Lan; Wolfgang Wernsdorfer; Madleen Busse; Peter W. Roesky; Andreas N. Unterreiner; Annie K. Powell; Peter C. Junk; Glen B. Deacon; Inorganic Chemistry 50 (2011) 11990–12000; doi:10.1021/ic201157m

data_4326994
_publ_contact_author
;
      Prof. Dr. Peter W. Roesky
      Karlsruher Institut f\"ur Technologie (KIT) - Institut f\"ur 
        Anorganische Chemie
      Lehrstuhl f\"ur Anorganische Funktionsmaterialien
      Engesserstr. 15, Geb. 30.45
      76131 Karlsruhe 
      Bundesrepublik Deutschland
;
_publ_contact_author_email       roesky@kit.edu
_publ_contact_author_fax         +49/(0)7216084854
_publ_contact_author_phone       +49/(0)7216086117
_publ_section_title
;
 Novel Lanthanide-Based Polymeric Chains and Corresponding Ultrafast
 Dynamics in Solution
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11990
_journal_page_last               12000
_journal_paper_doi               10.1021/ic201157m
_journal_volume                  50
_journal_year                    2011
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C60 H44 K Nd O8, 2(C H2 Cl2)'
_chemical_formula_sum            'C62 H48 Cl4 K Nd O8'
_chemical_formula_weight         1246.14
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             10-04-21
_cell_angle_alpha                90.00
_cell_angle_beta                 108.93(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   27.736(6)
_cell_length_b                   7.9106(16)
_cell_length_c                   26.035(5)
_cell_measurement_temperature    153(2)
_cell_volume                     5403(2)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_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      153(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1296
_diffrn_reflns_av_sigmaI/netI    0.0674
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            55177
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    1.293
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_description       prism
_exptl_crystal_F_000             2524
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.739
_refine_diff_density_min         -2.628
_refine_diff_density_rms         0.220
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         6431
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.140
_refine_ls_R_factor_all          0.1163
_refine_ls_R_factor_gt           0.0834
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1066P)^2^+67.8237P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1921
_refine_ls_wR_factor_ref         0.2200
_reflns_number_gt                4904
_reflns_number_total             6431
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic201157m_si_002_5.cif
_cod_data_source_block           5
_cod_original_cell_volume        5403.4(19)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4326994