Site-Preferential Design of Itinerant Ferromagnetic Borides: Experimental and Theoretical Investigation of MRh6B3 (M = Fe, Co)
Patrick R. N. Misse; Michael Gilleßen; Boniface P. T. Fokwa; Inorganic Chemistry 50 (2011) 10303–10309; doi:10.1021/ic2013655

data_4326533
_publ_section_title
;
 Site-Preferential Design of Itinerant Ferromagnetic Borides: Experimental
 and Theoretical Investigation of MRh6B3 (M = Fe, Co)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10303
_journal_page_last               10309
_journal_paper_doi               10.1021/ic2013655
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'B3 Co Rh6'
_chemical_formula_weight         708.82
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           186
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 6c -2c'
_symmetry_space_group_name_H-M   'P 63 m c'
_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                120.00
_cell_formula_units_Z            2
_cell_length_a                   7.4300(10)
_cell_length_b                   7.4300(10)
_cell_length_c                   4.7427(9)
_cell_measurement_temperature    293(2)
_cell_volume                     226.74(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_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  0.0354
_diffrn_reflns_av_sigmaI/netI    0.0270
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            2296
_diffrn_reflns_theta_full        36.03
_diffrn_reflns_theta_max         36.03
_diffrn_reflns_theta_min         5.34
_exptl_absorpt_coefficient_mu    24.671
_exptl_crystal_density_diffrn    10.382
_exptl_crystal_F_000             624
_refine_diff_density_max         1.417
_refine_diff_density_min         -1.430
_refine_diff_density_rms         0.306
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.30(17)
_refine_ls_extinction_coef       0.0052(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   1.132
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     21
_refine_ls_number_reflns         413
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.130
_refine_ls_R_factor_all          0.0249
_refine_ls_R_factor_gt           0.0238
_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^)+(0.0201P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0456
_refine_ls_wR_factor_ref         0.0458
_reflns_number_gt                397
_reflns_number_total             413
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic2013655_si_001.cif
_cod_data_source_block           patr20m
_cod_database_code               4326533