Crystal Structure, Chemical Bonding, and Magnetic Hyperfine Interactions in GdRu2SiC
Fickenscher, Thomas; Rayaprol, Sudhindra; Appen, Jörg von; Dronskowski, Richard; Pöttgen, Rainer; Łat̀ka, Kazimierz; Gurgul, Jacek; Chemistry of Materials 20 (2008) 1381–; doi:10.1021/cm7020406

data_4001092
_publ_section_title
;
 Crystal Structure, Chemical Bonding, and Magnetic Hyperfine Interactions
 in GdRu2SiC
;
_journal_issue                   4
_journal_name_full               'Chemistry of Materials'
_journal_page_first              1381
_journal_paper_doi               10.1021/cm7020406
_journal_volume                  20
_journal_year                    2008
_chemical_formula_sum            'C Gd Ru2 Si'
_chemical_formula_weight         399.49
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           63
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   3.8300(10)
_cell_length_b                   11.069(2)
_cell_length_c                   7.1570(10)
_cell_measurement_temperature    293(2)
_cell_volume                     303.42(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.877
_diffrn_measured_fraction_theta_max 0.877
_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  0.0382
_diffrn_reflns_av_sigmaI/netI    0.0204
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3929
_diffrn_reflns_theta_full        44.78
_diffrn_reflns_theta_max         44.78
_diffrn_reflns_theta_min         3.68
_exptl_absorpt_coefficient_mu    31.510
_exptl_crystal_density_diffrn    8.745
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             688
_refine_diff_density_max         2.574
_refine_diff_density_min         -1.921
_refine_diff_density_rms         0.400
_refine_ls_extinction_coef       0.0054(2)
_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   1.130
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     20
_refine_ls_number_reflns         626
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.130
_refine_ls_R_factor_all          0.0242
_refine_ls_R_factor_gt           0.0179
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0163P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0346
_refine_ls_wR_factor_ref         0.0363
_reflns_number_gt                552
_reflns_number_total             626
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm7020406-file002.cif
_cod_data_source_block           gdru2sic
_cod_database_code               4001092