Filling in the Holes: Structural and Magnetic Properties of the Chemical Pressure Stabilized LnMnxGa3(Ln = Ho‒Tm;x< 0.15)
Fulfer, Bradford W.; McAlpin, Jacob D.; Engelkemier, Joshua; McCandless, Gregory T.; Prestigiacomo, Joseph; Stadler, Shane; Fredrickson, Daniel C.; Chan, Julia Y.; Chemistry of Materials 26 (2014) 1170–; doi:10.1021/cm4035424

data_4001871
_publ_section_title
;
 Filling in the Holes: Structural and Magnetic Properties of the Chemical
 Pressure Stabilized LnMnxGa3(Ln = Ho--Tm;x&lt; 0.15)
;
_journal_issue                   2
_journal_name_full               'Chemistry of Materials'
_journal_page_first              1170
_journal_paper_doi               10.1021/cm4035424
_journal_volume                  26
_journal_year                    2014
_chemical_formula_sum            'Ga3 Mn0.05 Tm'
_chemical_formula_weight         380.84
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           221
_symmetry_space_group_name_Hall  '-P 4 2 3'
_symmetry_space_group_name_H-M   'P m -3 m'
_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            1
_cell_length_a                   4.2085(4)
_cell_length_b                   4.2085(4)
_cell_length_c                   4.2085(4)
_cell_measurement_temperature    300(2)
_cell_volume                     74.539(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0455
_diffrn_reflns_av_sigmaI/netI    0.0237
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            456
_diffrn_reflns_theta_full        30.91
_diffrn_reflns_theta_max         30.91
_diffrn_reflns_theta_min         4.84
_exptl_absorpt_coefficient_mu    56.147
_exptl_absorpt_correction_T_max  0.0710
_exptl_absorpt_correction_T_min  0.0434
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    8.484
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             163
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.579
_refine_diff_density_min         -0.596
_refine_diff_density_rms         0.173
_refine_ls_extinction_coef       0.046(4)
_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   1.140
_refine_ls_matrix_type           full
_refine_ls_number_parameters     7
_refine_ls_number_reflns         42
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.140
_refine_ls_R_factor_all          0.0087
_refine_ls_R_factor_gt           0.0087
_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^)+(0.0000P)^2^+0.0202P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0152
_refine_ls_wR_factor_ref         0.0152
_reflns_number_gt                42
_reflns_number_total             42
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            cm4035424_si_001.cif
_cod_data_source_block           mo_bwf127_0m
_cod_database_code               4001871