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#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2003117.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2003117
_journal_name_full                'Acta Crystallographica, Section B'
_journal_year                     1998
_journal_volume                   B54
_journal_page_first               834
_journal_page_last                850
_publ_section_title
;
	The Carbides Ln10Ru10C19 (Ln = Y, Gd-Lu); Crystal Structure
        of their Subcells and the
        Superstructures of Er10Ru10C19
;
loop_
 _publ_author_name
      'Dr. Rolf-Dieter Hoffmann'
      'Prof. Dr. Wolfgang Jeitschko'
_chemical_formula_sum             'C19 Er10 Ru10'
_chemical_formula_weight          2911.49
_chemical_melting_point           ?
_diffrn_ambient_temperature       293(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          'fine-focus sealed tube'
_diffrn_radiation_monochromator   graphite
_diffrn_measurement_device        ?
_diffrn_measurement_method        \q/2\q
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             4232
_diffrn_reflns_av_R_equivalents   0.0690
_diffrn_reflns_av_sigmaI/netI     0.0430
_diffrn_reflns_limit_h_min        -5
_diffrn_reflns_limit_h_max        5
_diffrn_reflns_limit_k_min        -29
_diffrn_reflns_limit_k_max        29
_diffrn_reflns_limit_l_min        -11
_diffrn_reflns_limit_l_max        11
_diffrn_reflns_theta_min          2.19
_diffrn_reflns_theta_max          34.84
_reflns_number_total              1239
_reflns_number_observed           1088
_reflns_observed_criterion        >2sigma(I)
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme
 'calc w=1/[\s^2^(Fo^2^)+(0.0083P)^2^+26.0977P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     ?
_refine_ls_extinction_method      SHELXL
_refine_ls_extinction_coef        0.00025(5)
_refine_ls_extinction_expression
 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^'
_refine_ls_abs_structure_details
 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack    0.00(2)
_refine_ls_number_reflns          1224
_refine_ls_number_parameters      40
_refine_ls_number_restraints      1
_refine_ls_R_factor_all           0.0427
_refine_ls_R_factor_obs           0.0310
_refine_ls_wR_factor_all          0.0632
_refine_ls_wR_factor_obs          0.0606
_refine_ls_goodness_of_fit_all    1.287
_refine_ls_goodness_of_fit_obs    1.280
_refine_ls_restrained_S_all       1.286
_refine_ls_restrained_S_obs       1.279
_refine_ls_shift/esd_max          -0.006
_refine_ls_shift/esd_mean         0.001
loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_U_iso_or_equiv
 _atom_site_thermal_displace_type
 _atom_site_occupancy
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_group
Er1A Er 0.0000 0.11293(8) 0.6039(2) 0.0041(2) Uiso 0.50 d SP .
Er1B Er 0.0000 0.12562(8) 0.6261(2) 0.0041(2) Uiso 0.50 d SP .
Er2A Er 0.0000 0.1944(2) 0.1634(6) 0.0052(2) Uiso 0.50 d SP .
Er2B Er 0.0000 0.1885(2) 0.1650(6) 0.0052(2) Uiso 0.50 d SP .
Er3A Er 0.0000 0.0000 0.0442(3) 0.0046(2) Uiso 0.50 d SP .
Er3B Er 0.0000 0.0000 -0.0003(3) 0.0046(2) Uiso 0.50 d SP .
Ru1 Ru 0.4251(4) 0.07306(7) 0.3073(2) 0.0026(3) Uiso 0.50 d P .
Ru2 Ru 0.480(1) 0.20337(6) 0.8515(2) 0.0062(2) Uiso 0.50 d P .
Ru3 Ru 0.4321(5) 0.0000 0.6460(3) 0.0027(4) Uiso 0.50 d SP .
C1 C 0.5000 0.0813(6) 0.8509(19) 0.005(2) Uiso 1 d S .
C2 C 0.5000 0.1027(6) 0.0318(17) 0.005(2) Uiso 1 d S .
C3 C 0.5000 0.1777(8) 0.4070(18) 0.010(2) Uiso 1 d S .
C4 C 0.5000 0.2167(8) 0.5674(21) 0.010(2) Uiso 1 d S .
C5A C 0.2104(80) 0.0000 0.4234(36) 0.005 Uiso 0.50 d SP .
C5B C 0.0000 0.0000 0.4270(51) 0.005 Uiso 0.50 d SP .