Two New Groups of Homoleptic Rare Earth Pyridylbenzimidazolates: (NC12H8(NH)2)[Ln(N3C12H8)4] with Ln = Y, Tb, Yb, and [Ln(N3C12H8)2(N3C12H9)2][Ln(N3C12H8)4](N3C12H9)2 with Ln = La, Sm, Eu
Klaus Müller-Buschbaum; Catharina C. Quitmann; Inorganic Chemistry 42 (2003) 2742–2750; doi:10.1021/ic020681u

data_4313470
_publ_contact_author
;
    Dr. K. M\"uller-Buschbaum
    Institut f\"ur Anorganische Chemie der Universit\"at zu K\"oln
    D-50939 K\"oln
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_publ_section_title
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 Two New Groups of Homoleptic Rare Earth Pyridylbenzimidazolates:
 (NC12H8(NH)2)[Ln(N3C12H8)4] with Ln = Y, Tb, Yb, and
 [Ln(N3C12H8)2(N3C12H9)2][Ln(N3C12H8)4](N3C12H9)2 with Ln = La, Sm, Eu
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2742
_journal_page_last               2750
_journal_paper_doi               10.1021/ic020681u
_journal_volume                  42
_journal_year                    2003
_chemical_formula_moiety
'[Eu(N3C12H8)2(N3C12H9)2][Eu(N3C12H8)4](N3C12H9)2'
_chemical_formula_sum            'C120 H84 Eu2 N30'
_chemical_formula_weight         2500.06
_chemical_melting_point          ?
_chemical_name_systematic
;
  [Di-(2-(Pyridyl-)Benzimidazolato)-Di-(2-(Pyridyl-)Benzimidazole-Europ 
ium(III)]-[Europium(III)-Tetra-(2-(Pyridyl-)Benzimidazolate]
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_space_group_IT_number           80
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I 4bw'
_symmetry_space_group_name_H-M   'I 41'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.8589(9)
_cell_length_b                   16.8589(9)
_cell_length_c                   37.600(3)
_cell_measurement_reflns_used    N/A
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      25.16
_cell_measurement_theta_min      1.32
_cell_volume                     10686.8(12)
_computing_cell_refinement       'STOE SOFTWARE'
_computing_data_collection       'STOE SOFTWARE'
_computing_data_reduction        'STOE SOFTWARE'
_computing_molecular_graphics    POVRAY
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       '2 deg phi 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  0.2296
_diffrn_reflns_av_sigmaI/netI    0.1200
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            54635
_diffrn_reflns_theta_full        25.16
_diffrn_reflns_theta_max         25.16
_diffrn_reflns_theta_min         1.32
_diffrn_standards_number         N/A
_exptl_absorpt_coefficient_mu    1.228
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       octahedron
_exptl_crystal_F_000             4544
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         2.008
_refine_diff_density_min         -1.281
_refine_diff_density_rms         0.137
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.46(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     687
_refine_ls_number_reflns         9283
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.967
_refine_ls_R_factor_all          0.0983
_refine_ls_R_factor_gt           0.0601
_refine_ls_shift/su_max          0.732
_refine_ls_shift/su_mean         0.204
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0623P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1235
_refine_ls_wR_factor_ref         0.1379
_reflns_number_gt                6030
_reflns_number_total             9283
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic020681u_4.cif
_cod_data_source_block           C120H84Eu2N30
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'none' was changed to '?' - the value
is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 
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_cod_original_cell_volume        10686.9(11)
_cod_database_code               4313470