A Tale of Two Metals: New Cerium Iron Borocarbide Intermetallics Grown from Rare-Earth/Transition Metal Eutectic Fluxes
Patricia C. Tucker; Jason Nyffeler; Banghao Chen; Andrew Ozarowski; Ryan Stillwell; Susan E. Latturner; Journal of the American Chemical Society 134 (2012) 12138–12148; doi:10.1021/ja303370j

data_4118291
_publ_contact_author_address
;
Department of Chemistry and Biochemisry
Florida State University
Tallahassee, FL 32306-4390
;
_publ_contact_author_email       latturne@chem.fsu.edu
_publ_contact_author_fax         '850 644 8281'
_publ_contact_author_name        'Susan E. Latturner'
_publ_contact_author_phone       '850 644 4074'
_publ_section_title
;
 A Tale of Two Metals: New Cerium Iron Borocarbide Intermetallics Grown
 from Rare-Earth/Transition Metal Eutectic Fluxes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12138
_journal_page_last               12148
_journal_paper_doi               10.1021/ja303370j
_journal_volume                  134
_journal_year                    2012
_chemical_formula_sum            'C34 Al0.04 B18 Fe12.96 Pr33'
_chemical_formula_weight         5977.85
_chemical_name_common            'praseodymium iron borocarbide'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           229
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-I 4 2 3'
_symmetry_space_group_name_H-M   'I m -3 m'
_atom_sites_solution_hydrogens   none
_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            2
_cell_length_a                   14.3881(9)
_cell_length_b                   14.3881(9)
_cell_length_c                   14.3881(9)
_cell_measurement_temperature    150(2)
_cell_volume                     2978.6(3)
_computing_cell_refinement       'Saint (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'Saint (Bruker, 2008)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0426
_diffrn_reflns_av_sigmaI/netI    0.0117
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16857
_diffrn_reflns_theta_full        28.20
_diffrn_reflns_theta_max         28.20
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    29.440
_exptl_absorpt_correction_T_max  0.413
_exptl_absorpt_correction_T_min  0.186
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            silver
_exptl_crystal_density_diffrn    6.665
_exptl_crystal_description       chunk
_exptl_crystal_F_000             5157
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.834
_refine_diff_density_min         -1.430
_refine_diff_density_rms         0.159
_refine_ls_extinction_coef       0.000028(6)
_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   1.233
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     38
_refine_ls_number_reflns         402
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.233
_refine_ls_R_factor_all          0.0137
_refine_ls_R_factor_gt           0.0127
_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^)+(0.0048P)^2^+35.4783P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0271
_refine_ls_wR_factor_ref         0.0273
_reflns_number_gt                385
_reflns_number_total             402
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja303370j_si_002_5.cif
_cod_data_source_block           pr33fe13b18c34new
_cod_database_code               4118291