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_4313468
_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_contact_author_email
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    Klaus.Mueller-Buschbaum@uni-koeln.de
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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         (NC12H8(NH)2)[Yb(N3C12H8)4]
_chemical_formula_sum            'C60 H42 N15 Yb'
_chemical_formula_weight         1145.11
_chemical_melting_point          decomposition
_chemical_name_common
Pyridylbenzimidazolium-Ytterbium-Pyridylbenzimidazolate
_chemical_name_systematic
;
  (2-(Pyridyl-)Benzimidazolium)-Tetra-(2-(Pyridyl-)Benzimidazolate-Ytte 
rbium(III)
;
_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            8
_cell_length_a                   16.8303(7)
_cell_length_b                   16.8303(7)
_cell_length_c                   37.243(2)
_cell_measurement_reflns_used    N/A
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      27.25
_cell_measurement_theta_min      1.71
_cell_volume                     10549.4(8)
_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      173(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.2038
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_diffrn_reflns_limit_h_max       21
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_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            100333
_diffrn_reflns_theta_full        27.25
_diffrn_reflns_theta_max         27.25
_diffrn_reflns_theta_min         1.71
_diffrn_standards_number         N/A
_exptl_absorpt_coefficient_mu    1.828
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       diamond
_exptl_crystal_F_000             4600
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.45
_refine_diff_density_max         1.454
_refine_diff_density_min         -1.184
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_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.488(19)
_refine_ls_extinction_coef       0.00048(5)
_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   0.987
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     688
_refine_ls_number_reflns         11670
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_all          0.0677
_refine_ls_R_factor_gt           0.0469
_refine_ls_shift/su_max          0.996
_refine_ls_shift/su_mean         0.241
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0724P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1188
_refine_ls_wR_factor_ref         0.1286
_reflns_number_gt                8483
_reflns_number_total             11670
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic020681u_2.cif
_cod_data_source_block           C60H42N15Yb
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' tag value 'tertragonal' was replaced with
'tetragonal' value as specified in the replacement file
'/home/robertas/cod-tools/perl-scripts/inputs/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        10549.4(14)
_cod_database_code               4313468