#------------------------------------------------------------------------------
#$Date: 2015-04-02 14:22:18 +0300 (Thu, 02 Apr 2015) $
#$Revision: 134621 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/31/2003118.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
loop_
_publ_author_name
'Dr. Rolf-Dieter Hoffmann'
'Prof. Dr. Wolfgang Jeitschko'
_publ_section_title
;
    The Carbides Ln10Ru10C19 (Ln = Y, Gd-Lu); Crystal Structure
        of their Subcells and the
        Superstructures of Er10Ru10C19
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              834
_journal_page_last               850
_journal_volume                  54
_journal_year                    1998
_chemical_formula_sum            'C19 Er10 Ru10'
_chemical_formula_weight         2911.49
_chemical_name_common            B-Er10Ru10C19
_space_group_IT_number           8
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2y'
_symmetry_space_group_name_H-M   'C 1 m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 111.36(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.578(2)
_cell_length_b                   7.2194(8)
_cell_length_c                   10.004(2)
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_cell_volume                     980.5(3)
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       ?
_diffrn_measurement_method       ?
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0505
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6588
_diffrn_reflns_theta_max         39.92
_diffrn_reflns_theta_min         2.19
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    49.690
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    9.861
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             2468
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.010(14)
_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_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.049
_refine_ls_goodness_of_fit_obs   1.053
_refine_ls_hydrogen_treatment    ?
_refine_ls_matrix_type           full
_refine_ls_number_parameters     147
_refine_ls_number_reflns         6577
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.058
_refine_ls_restrained_S_obs      1.052
_refine_ls_R_factor_all          0.0844
_refine_ls_R_factor_obs          0.0604
_refine_ls_shift/esd_max         0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0894P)^2^+83.0526P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1620
_refine_ls_wR_factor_obs         0.1440
_reflns_number_observed          5253
_reflns_number_total             6588
_reflns_observed_criterion       >2sigma(I)
_[local]_cod_cif_authors_sg_H-M  'C m'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0894P)^2^+83.0526P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0894P)^2^+83.0526P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2003118
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
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)
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_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'