Crystal structure of ytterbium lanthanum iron carbide, La3Yb0.63FeC6
Bambar Davaasuren; Enkhtsetseg Dashjav; Guido Kreiner; Horst Borrmann; Rüdiger Kniep; Zeitschrift für Kristallographie - New Crystal Structures 224 (2009) 13–; doi:

data_8103008
_publ_contact_author
;
  Prof. Dr. R\"udiger Kniep
  Max-Planck-Institut f\"ur Chemische Physik fester Stoffe
  N\"othnitzer Strasse 40
  01187 Dresden
  Germany
;
_publ_section_title
;
 Crystal structure of ytterbium lanthanum iron carbide, La3Yb0.63FeC6
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              13
_journal_volume                  224
_journal_year                    2009
_chemical_formula_moiety         Yb~0.63~La~3~FeC~6~
_chemical_formula_sum            'C6 Fe La3 Yb0.63'
_chemical_formula_weight         653.65
_chemical_name_common            'ytterbium lanthanum iron carbide'
_chemical_name_systematic
;
 ytterbium lanthanum iron carbide
;
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             'October 07, 2008'
_audit_creation_method           SHELXL-97
_audit_update_record
;
October 07, 2008
               Sent to Checkcif OK
               Sent to Printcif OK

2008-12-05 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   8.7199(12)
_cell_length_b                   8.7199(12)
_cell_length_c                   5.3564(10)
_cell_measurement_reflns_used    1968
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      32.0
_cell_measurement_theta_min      3.7
_cell_volume                     352.72(10)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2008)'
_computing_molecular_graphics    'Diamond Vers. 3.0 [4]'
_computing_structure_refinement  'SHELXL-97 [3]'
_computing_structure_solution    'SHELXS-97 [3]'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.936
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measurement_details
;
scan:
    Number of images: 300
               Slice: -120.0000 - 120.0000
         Image width: 0.8000
            Exp time: 35.0000
       Rotation axis: Phi
               Omega: -15.0000
                 Chi: 0.0000
                 Phi: 0.0000
                 XTD: 48.0200
              2theta: -25.0000

;
_diffrn_measurement_device_details
;
AFC7: Eulerian 4-circle
;
_diffrn_measurement_device_type  'Rigaku Saturn 724+ CCD'
_diffrn_measurement_method       dtprofit.ref
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      -0.0177
_diffrn_orient_matrix_UB_12      0.1254
_diffrn_orient_matrix_UB_13      -0.0387
_diffrn_orient_matrix_UB_21      0.0801
_diffrn_orient_matrix_UB_22      0.0952
_diffrn_orient_matrix_UB_23      0.0452
_diffrn_orient_matrix_UB_31      0.1151
_diffrn_orient_matrix_UB_32      -0.0283
_diffrn_orient_matrix_UB_33      -0.1443
_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  0.0314
_diffrn_reflns_av_sigmaI/netI    0.0246
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            2258
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        32.31
_diffrn_reflns_theta_max         32.31
_diffrn_reflns_theta_min         2.70
_exptl_absorpt_coefficient_mu    27.961
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5234
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  CrystalClear (Rigaku Corp., 2008)
;
_exptl_crystal_colour            gray
_exptl_crystal_density_diffrn    6.155
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             554
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.055
_exptl_crystal_size_min          0.045
_refine_diff_density_max         2.026
_refine_diff_density_min         -1.377
_refine_diff_density_rms         0.294
_refine_ls_extinction_coef       0.0045(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_ref   1.192
_refine_ls_matrix_type           full
_refine_ls_number_parameters     26
_refine_ls_number_reflns         436
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.192
_refine_ls_R_factor_all          0.0300
_refine_ls_R_factor_gt           0.0252
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0174P)^2^+0.7131P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0452
_refine_ls_wR_factor_ref         0.0471
_reflns_number_gt                400
_reflns_number_total             436
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            409976.cff
_cod_data_source_block           Yb0.63La3FeC6
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      P63/m
_cod_database_code               8103008