#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/31/2003116.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_2003116
_journal_name_full               'Acta Crystallographica, Section B'
_journal_volume                  54
_journal_year                     1998
_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
_symmetry_cell_setting            orthorhombic
_symmetry_space_group_name_H-M    'A m m 2'
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, -y, z'
 'x, -y, z'
 '-x, y, z'
 'x, y+1/2, z+1/2'
 '-x, -y+1/2, z+1/2'
 'x, -y+1/2, z+1/2'
 '-x, y+1/2, z+1/2'
_cell_length_a                    3.6097(4)
_cell_length_b                    18.632(2)
_cell_length_c                    7.289(1)
_cell_angle_alpha                 90.00
_cell_angle_beta                  90.00
_cell_angle_gamma                 90.00
_cell_volume                      490.23(10)
_cell_formula_units_Z             1
_cell_measurement_temperature     293(2)
_exptl_crystal_size_max           0.055
_exptl_crystal_size_mid           0.017
_exptl_crystal_size_min           0.009
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     9.862
_exptl_crystal_F_000              1234
_exptl_absorpt_coefficient_mu     49.695
_exptl_absorpt_correction_type    'psi-scan'
_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             4282
_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^)+(0.0000P)^2^+0.0000P] 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      none
_refine_ls_extinction_coef        ?
_refine_ls_abs_structure_details
 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack    -0.04(3)
_refine_ls_number_reflns          1224
_refine_ls_number_parameters      44
_refine_ls_number_restraints      19
_refine_ls_R_factor_all           0.0652
_refine_ls_R_factor_obs           0.0501
_refine_ls_wR_factor_all          0.1330
_refine_ls_wR_factor_obs          0.0682
_refine_ls_goodness_of_fit_all    3.614
_refine_ls_goodness_of_fit_obs    3.746
_refine_ls_restrained_S_all       3.627
_refine_ls_restrained_S_obs       3.757
_refine_ls_shift/esd_max          -0.004
_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
Er1 Er 0.0000 0.11935(11) 0.6131(2) 0.0116(3) Uani 1 d SD .
Er2 Er 0.0000 0.19151(8) 0.16242(15) 0.0057(2) Uani 1 d S .
Er3 Er 0.0000 0.0000 0.0198(5) 0.0138(4) Uani 1 d S .
Ru1 Ru 0.5000 0.07299(13) 0.3050(5) 0.0335(10) Uani 1 d SU .
Ru2 Ru 0.5000 0.20353(11) 0.8495(4) 0.0067(4) Uani 1 d SD .
Ru3 Ru 0.5000 0.0000 0.6439(6) 0.0258(10) Uani 1 d SDU .
C1 C 0.5000 0.0848(9) 0.8548(28) 0.007(2) Uiso 1 d SD .
C2 C 0.5000 0.1017(15) 0.0365(37) 0.007(2) Uiso 1 d S .
C3 C 0.5000 0.1760(12) 0.4091(27) 0.007(2) Uiso 1 d SD .
C4 C 0.5000 0.2194(18) 0.5634(29) 0.007(2) Uiso 1 d SD .
C5 C 0.1102(11) 0.0000 0.3804(11) 0.014 Uani 0.75 d SP .
loop_
 _atom_site_aniso_label
 _atom_site_aniso_U_11
 _atom_site_aniso_U_22
 _atom_site_aniso_U_33
 _atom_site_aniso_U_23
 _atom_site_aniso_U_13
 _atom_site_aniso_U_12
Er1 0.0042(6) 0.0205(7) 0.0101(6) 0.0119(5) 0.000 0.000
Er2 0.0033(5) 0.0078(6) 0.0074(5) 0.0004(4) 0.000 0.000
Er3 0.0045(9) 0.0038(9) 0.0356(11) 0.000 0.000 0.000
Ru1 0.098(3) 0.0018(9) 0.0034(10) -0.0004(9) 0.000 0.000
Ru2 0.0128(11) 0.0044(9) 0.0037(9) -0.0012(7) 0.0121(35) -0.0040(26)
Ru3 0.075(3) 0.0052(13) 0.0054(15) 0.000 0.000 0.000
C5 0.010 0.015 0.016 0.000 0.008 0.000
_cod_database_code 2003116