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_4326990
_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 Cs O8 Pr, 2(C3 H7 N O)'
_chemical_formula_sum            'C66 H58 Cs N2 O10 Pr'
_chemical_formula_weight         1312.96
_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             10-07-15
_audit_creation_method           'STOE X-RED'
_cell_angle_alpha                90.00
_cell_angle_beta                 114.24(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   30.013(6)
_cell_length_b                   7.9260(16)
_cell_length_c                   26.201(5)
_cell_measurement_reflns_used    9576
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      58.72
_cell_measurement_theta_min      3.40
_cell_volume                     5683(2)
_computing_cell_refinement       'STOE X-AREA, PLATON (A.L.Spek, 2005)'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED, PLATON (A.L.Spek, 2005)'
_computing_molecular_graphics    'Diamond 2.1e/3'
_computing_publication_material  'X-STEP32, Microsoft Word'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_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  0.2083
_diffrn_reflns_av_sigmaI/netI    0.1525
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            27789
_diffrn_reflns_theta_full        29.28
_diffrn_reflns_theta_max         29.28
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    1.551
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_description       needle
_exptl_crystal_F_000             2648
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_refine_diff_density_max         12.159
_refine_diff_density_min         -3.853
_refine_diff_density_rms         0.317
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     364
_refine_ls_number_reflns         7662
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.1640
_refine_ls_R_factor_gt           0.1153
_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^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2901
_refine_ls_wR_factor_ref         0.3242
_reflns_number_gt                4264
_reflns_number_total             7662
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic201157m_si_002_1.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4326990