Chemical Tuning of Magnetic Properties through Ru/Rh Substitution in Th7Fe3-type FeRh6-nRunB3 (n = 1-5) Series.
Shankhari, Pritam; Misse, Patrick R. N.; Mbarki, Mohammed; Park, Hyounmyung; Fokwa, Boniface P. T.; Inorganic chemistry  (2016) –; doi:10.1021/acs.inorgchem.6b02341

data_4344991
_publ_section_title
;
 Chemical Tuning of Magnetic Properties through Ru/Rh Substitution in
 Th7Fe3-type FeRh6-nRunB3 (n = 1-5) Series.
;
_journal_name_full               'Inorganic chemistry'
_journal_paper_doi               10.1021/acs.inorgchem.6b02341
_journal_year                    2016
_chemical_formula_sum            'B3 Fe0.86 Rh5.12 Ru1.02'
_chemical_formula_weight         703.42
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           186
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      186
_symmetry_space_group_name_Hall  'P 6c -2c'
_symmetry_space_group_name_H-M   'P 63 m c'
_atom_sites_solution_hydrogens   undef
_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                   7.4396(11)
_cell_length_b                   7.4396(11)
_cell_length_c                   4.7420(7)
_cell_measurement_reflns_used    2355
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      35.53
_cell_measurement_theta_min      5.34
_cell_volume                     227.30(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Diamond 3.1e (K. Brandenburg, 2007)'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Brucker APEX CCD area detector'
_diffrn_measurement_method       'integretion method'
_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  0.0320
_diffrn_reflns_av_sigmaI/netI    0.0217
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            2355
_diffrn_reflns_theta_full        35.53
_diffrn_reflns_theta_max         35.53
_diffrn_reflns_theta_min         5.34
_exptl_absorpt_coefficient_mu    22.656
_exptl_absorpt_correction_T_max  0.510
_exptl_absorpt_correction_T_min  0.246
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'by multipole expansion (Blessing, 1995)'
_exptl_crystal_colour            silver
_exptl_crystal_density_diffrn    10.278
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             618
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.074
_refine_diff_density_min         -0.792
_refine_diff_density_rms         0.214
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     21
_refine_ls_number_reflns         411
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.131
_refine_ls_R_factor_all          0.0200
_refine_ls_R_factor_gt           0.0184
_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^)+(0.0115P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0326
_refine_ls_wR_factor_ref         0.0330
_reflns_number_gt                393
_reflns_number_total             411
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic6b02341_si_001.cif
_cod_data_source_block           moham87_sabs
_cod_original_sg_symbol_Hall     'P 6 c -2 c'
_cod_database_code               4344991