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_2003118
_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
_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
_audit_creation_method           SHELXL
_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_temperature    293(2)
_cell_volume                     980.5(3)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_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
_exptl_absorpt_coefficient_mu    49.690
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    9.861
_exptl_crystal_F_000             2468
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         20.051
_refine_diff_density_min         -14.139
_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_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)
_cod_data_source_file            sh0107sup1.cif
_cod_data_source_block           3
_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_original_sg_symbol_H-M      'C m'
_cod_database_code               2003118