The Carbides Ln~10~Ru~10~C~19~ (Ln = Y, Gd-Lu): Crystal Structure of their Subcells and the Superstructures of Er~10~Ru~10~C~19~
Hoffmann, R.-D.; Jeitschko, W.; Acta Crystallographica Section B 54 (1998) 834–850; doi:10.1107/S0108768198004984

data_2003117
_publ_section_title
;
 The Carbides Ln~10~Ru~10~C~19~ (Ln = Y, Gd-Lu): Crystal Structure
 of their Subcells and the Superstructures of Er~10~Ru~10~C~19~
;
_journal_coeditor_code           SH0107
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              834
_journal_page_last               850
_journal_paper_doi               10.1107/S0108768198004984
_journal_volume                  54
_journal_year                    1998
_chemical_formula_sum            'C19 Er10 Ru10'
_chemical_formula_weight         2911.49
_space_group_IT_number           38
_space_group_name_Hall           'A 2 -2'
_space_group_name_H-M_alt        'A m m 2'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'A 2 -2'
_symmetry_space_group_name_H-M   'A m m 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   3.6097(4)
_cell_length_b                   18.632(2)
_cell_length_c                   7.2890(10)
_cell_measurement_temperature    293(2)
_cell_volume                     490.23(10)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_method       \q/2\q
_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  0.0690
_diffrn_reflns_av_sigmaI/netI    0.0430
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4232
_diffrn_reflns_theta_max         34.84
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    49.695
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_density_diffrn    9.862
_exptl_crystal_F_000             1234
_exptl_crystal_size_max          0.055
_exptl_crystal_size_mid          0.017
_exptl_crystal_size_min          0.009
_refine_diff_density_max         4.078
_refine_diff_density_min         -4.794
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(2)
_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_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.287
_refine_ls_goodness_of_fit_obs   1.280
_refine_ls_matrix_type           full
_refine_ls_number_parameters     40
_refine_ls_number_reflns         1224
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.286
_refine_ls_restrained_S_obs      1.279
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_obs          0.0310
_refine_ls_shift/esd_max         -0.006
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0083P)^2^+26.0977P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0632
_refine_ls_wR_factor_obs         0.0606
_reflns_number_observed          1088
_reflns_number_total             1239
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            sh0107sup1.cif
_cod_data_source_block           2
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0083P)^2^+26.0977P] 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^)+(0.0083P)^2^+26.0977P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               2003117