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#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2003118.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_2003118
_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
;
_space_group_IT_number           8
_symmetry_space_group_name_Hall  'C -2y'
_symmetry_space_group_name_H-M   'C 1 m 1'
_[local]_cod_cif_authors_sg_H-M  'C m'
loop_
 _publ_author_name
      'Dr. Rolf-Dieter Hoffmann'
      'Prof. Dr. Wolfgang Jeitschko'
_chemical_name_common             'B-Er10Ru10C19'
_chemical_formula_sum             'C19 Er10 Ru10'
_chemical_formula_weight          2911.49
loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'C'  'C'   0.0033   0.0016
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Ru'  'Ru'  -1.2594   0.8363
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Er'  'Er'  -0.2586   4.9576
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_symmetry_cell_setting            monoclinic
loop_
 _symmetry_equiv_pos_as_xyz
 'x,y,z'
 'x,-y,z'
 'x+1/2,y+1/2,z'
 'x+1/2,-y+1/2,z'
_cell_length_a                    14.578(2)
_cell_length_b                    7.2194(8)
_cell_length_c                    10.004(2)
_cell_angle_alpha                 90.00
_cell_angle_beta                  111.36(5)
_cell_angle_gamma                 90.00
_cell_volume                      980.5(3)
_cell_formula_units_Z             2
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     ?
_cell_measurement_theta_min       ?
_cell_measurement_theta_max       ?
_exptl_crystal_description        ?
_exptl_crystal_colour             ?
_exptl_crystal_size_max           0.02
_exptl_crystal_size_mid           0.02
_exptl_crystal_size_min           0.01
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     9.861
_exptl_crystal_density_method     ?
_exptl_crystal_F_000              2468
_exptl_absorpt_coefficient_mu     49.690
_exptl_absorpt_correction_type    none
_exptl_absorpt_correction_T_min   ?
_exptl_absorpt_correction_T_max   ?
_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        ?
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             6588
_diffrn_reflns_av_R_equivalents   0.0000
_diffrn_reflns_av_sigmaI/netI     0.0505
_diffrn_reflns_limit_h_min        -26
_diffrn_reflns_limit_h_max        26
_diffrn_reflns_limit_k_min        0
_diffrn_reflns_limit_k_max        13
_diffrn_reflns_limit_l_min        -18
_diffrn_reflns_limit_l_max        18
_diffrn_reflns_theta_min          2.19
_diffrn_reflns_theta_max          39.92
_reflns_number_total              6588
_reflns_number_observed           5253
_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^)+(0.0894P)^2^+83.0526P] 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        0.00004(4)
_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    -0.010(14)
_refine_ls_number_reflns          6577
_refine_ls_number_parameters      147
_refine_ls_number_restraints      2
_refine_ls_R_factor_all           0.0844
_refine_ls_R_factor_obs           0.0604
_refine_ls_wR_factor_all          0.1620
_refine_ls_wR_factor_obs          0.1440
_refine_ls_goodness_of_fit_all    1.049
_refine_ls_goodness_of_fit_obs    1.053
_refine_ls_restrained_S_all       1.058
_refine_ls_restrained_S_obs       1.052
_refine_ls_shift/esd_max          0.002
_refine_ls_shift/esd_mean         0.000
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
E1AA Er 0.25436(10) 0.0000 0.21441(14) 0.0038(2) Uani 1 d S .
E1AB Er 0.14164(10) 0.0000 0.76472(14) 0.0033(2) Uani 1 d S .
E1BA Er 0.75105(10) 0.0000 0.24119(14) 0.0031(2) Uani 1 d S .
E1BB Er 0.62509(10) 0.0000 0.73730(14) 0.0032(2) Uani 1 d S .
E2AA Er 0.82168(11) 0.0000 0.6003(2) 0.0043(2) Uani 1 d S .
E2AB Er 0.01641(10) 0.0000 0.38046(15) 0.0038(2) Uani 1 d S .
E2BA Er 0.51079(10) 0.0000 0.3639(2) 0.0038(2) Uani 1 d S .
E2BB Er 0.32318(11) 0.0000 0.6136(2) 0.0046(2) Uani 1 d S .
E3A Er 0.47839(11) 0.0000 0.9892(2) 0.0059(2) Uani 1 d S .
E3B Er 0.99988(10) 0.0000 0.98966(14) 0.0036(2) Uani 1 d S .
Ru1A Ru 0.88323(10) 0.7858(2) 0.13558(14) 0.0034(2) Uani 1 d . .
Ru1B Ru 0.81023(10) 0.2136(2) 0.84338(14) 0.0033(2) Uani 1 d . .
Ru2A Ru 0.67643(9) 0.7410(3) 0.39597(14) 0.0042(2) Uani 1 d . .
Ru2B Ru 0.47301(9) 0.7463(4) 0.58300(13) 0.0052(2) Uani 1 d . .
Ru3 Ru 0.67739(9) 0.7834(2) 0.98952(14) 0.0021(2) Uani 1 d . .
C1A C 0.6188(11) 0.7503(39) 0.1567(15) 0.004(2) Uiso 1 d . .
C1B C 0.5345(11) 0.7506(41) 0.8211(16) 0.005(2) Uiso 1 d . .
C2A C 0.5394(10) 0.7404(32) 0.1961(15) 0.002(2) Uiso 1 d . .
C2B C 0.9343(12) 0.7565(40) 0.7816(17) 0.007(2) Uiso 1 d . .
C3A C 0.8871(12) 0.7541(40) 0.3489(16) 0.006(2) Uiso 1 d . .
C3B C 0.7066(10) 0.7498(38) 0.6321(14) 0.003(2) Uiso 1 d . .
C4A C 0.3249(10) 0.7630(28) 0.4241(14) 0.002(2) Uiso 1 d . .
C4B C 0.6088(10) 0.7492(38) 0.5565(13) 0.002(2) Uiso 1 d . .
C5A C 0.7879(12) 0.5964(24) 0.9868(17) 0.003(2) Uiso 1 d . .
C5B C 0.7898(18) 0.0000 0.9902(26) 0.003(3) Uiso 1 d S .
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
E1AA 0.0025(4) 0.0047(5) 0.0046(5) 0.000 0.0016(4) 0.000
E1AB 0.0012(4) 0.0043(5) 0.0036(4) 0.000 -0.0003(4) 0.000
E1BA 0.0028(4) 0.0030(4) 0.0041(5) 0.000 0.0020(3) 0.000
E1BB 0.0016(4) 0.0038(5) 0.0028(4) 0.000 -0.0010(4) 0.000
E2AA 0.0045(5) 0.0042(5) 0.0048(5) 0.000 0.0024(4) 0.000
E2AB 0.0029(5) 0.0034(5) 0.0038(5) 0.000 -0.0004(4) 0.000
E2BA 0.0030(5) 0.0045(5) 0.0038(5) 0.000 0.0011(4) 0.000
E2BB 0.0032(5) 0.0046(5) 0.0064(5) 0.000 0.0020(4) 0.000
E3A 0.0040(5) 0.0070(5) 0.0069(5) 0.000 0.0021(4) 0.000
E3B 0.0017(4) 0.0048(4) 0.0046(4) 0.000 0.0015(3) 0.000
Ru1A 0.0013(4) 0.0052(6) 0.0036(4) -0.0009(3) 0.0008(3) -0.0012(3)
Ru1B 0.0014(4) 0.0051(5) 0.0032(4) -0.0008(3) 0.0005(3) 0.0004(3)
Ru2A 0.0019(4) 0.0056(5) 0.0055(4) 0.0006(6) 0.0018(3) -0.0004(5)
Ru2B 0.0020(4) 0.0082(5) 0.0054(4) 0.0004(7) 0.0016(3) -0.0001(6)
Ru3 0.0015(4) 0.0023(5) 0.0025(4) 0.0000(4) 0.0007(3) 0.0004(3)
_cod_database_code 2003118