Synthesis, Characterization, and Structural and Theoretical Analysis of Gd4B3C4: A Novel Rare Earth Metal Borocarbide Containing Two Different Boron-Carbon Arrangements
Christophe Jardin; Oliver Oeckler; Hansjürgen Mattausch; Arndt Simon; Jean-François Halet; Jean-Yves Saillard; Josef Bauer; Inorganic Chemistry 39 (2000) 5895–5900; doi:10.1021/ic000585y

data_4321692
_publ_contact_author
;
Jean-Yves Saillard
Laboratoire de Chimie du Solide et Inorganique Moleculaire
UMR CNRS 6511
Institut de Chimie de Rennes
Universite de Rennes 1
35042 Rennes Cedex
France
;
_publ_section_title
;
 Synthesis, Characterization, and Structural and Theoretical Analysis of
 Gd4B3C4: A Novel Rare Earth Metal Borocarbide Containing Two Different
 Boron-Carbon Arrangements
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5895
_journal_page_last               5900
_journal_paper_doi               10.1021/ic000585y
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C2 B1.5 Gd2'
_chemical_formula_weight         354.74
_chemical_name_common            'Tetragadolinium Triboride Tetracarbide'
_chemical_name_systematic
; 
Tetragadolinium Triboride Tetracarbide 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.34(5)
_cell_angle_beta                 96.77(5)
_cell_angle_gamma                90.24(5)
_cell_formula_units_Z            2
_cell_length_a                   3.637(2)
_cell_length_b                   3.674(2)
_cell_length_c                   11.850(5)
_cell_measurement_reflns_used    1340
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29
_cell_measurement_theta_min      3.5
_cell_volume                     156.96(14)
_computing_cell_refinement       'Stoe IPDS software, Darmstadt 1998'
_computing_data_collection       'Stoe IPDS software, Darmstadt 1998'
_computing_data_reduction        'Stoe IPDS software, Darmstadt 1998'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0.150mm
_diffrn_measured_fraction_theta_full 0.888
_diffrn_measured_fraction_theta_max 0.888
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       oscillation
_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    0.0429
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            1538
_diffrn_reflns_theta_full        29.19
_diffrn_reflns_theta_max         29.19
_diffrn_reflns_theta_min         3.47
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    41.582
_exptl_absorpt_correction_T_max  0.39
_exptl_absorpt_correction_T_min  0.16
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            metallic_dark_grey
_exptl_crystal_density_diffrn    7.506
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lamina
_exptl_crystal_F_000             295
_exptl_crystal_size_max          0.086
_exptl_crystal_size_mid          0.047
_exptl_crystal_size_min          0.016
_refine_diff_density_max         5.555
_refine_diff_density_min         -2.414
_refine_diff_density_rms         0.770
_refine_ls_extinction_coef       0.0070(16)
_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   1.156
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     33
_refine_ls_number_reflns         740
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.156
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0400
_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^)+(0.0283P)^2^+24.1251P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1073
_refine_ls_wR_factor_ref         0.1111
_reflns_number_gt                601
_reflns_number_total             740
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic000585y.cif
_cod_data_source_block           bauer2n
_cod_original_formula_sum        'C2 B1.50 Gd2'
_cod_database_code               4321692