New Kagome Metal Sc3Mn3Al7Si5 and Its Gallium-Doped Analogues: Synthesis, Crystal Structure, and Physical Properties.
He, Hua; Miiller, Wojciech; Aronson, Meigan C.; Inorganic chemistry 53 (2014) 9115–9121; doi:10.1021/ic501088t

data_4340886
_publ_section_title
;
 New Kagome Metal Sc3Mn3Al7Si5 and Its Gallium-Doped Analogues: Synthesis,
 Crystal Structure, and Physical Properties.
;
_journal_issue                   17
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9115
_journal_page_last               9121
_journal_paper_doi               10.1021/ic501088t
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'Al6 Mn3 Sc3 Si5, Al'
_chemical_formula_sum            'Al7 Mn3 Sc3 Si5'
_chemical_formula_weight         629.01
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           194
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_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                   8.3519(2)
_cell_length_b                   8.3519(2)
_cell_length_c                   9.0845(4)
_cell_measurement_reflns_used    639
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      39.45
_cell_measurement_theta_min      3.60
_cell_volume                     548.79(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      299(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0270
_diffrn_reflns_av_sigmaI/netI    0.0135
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7520
_diffrn_reflns_theta_full        39.45
_diffrn_reflns_theta_max         39.45
_diffrn_reflns_theta_min         3.60
_exptl_absorpt_coefficient_mu    6.157
_exptl_absorpt_correction_T_max  0.611
_exptl_absorpt_correction_T_min  0.482
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
SADABS (Sheldrick, 2003) 
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    3.807
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bar
_exptl_crystal_F_000             598
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.476
_refine_diff_density_min         -0.390
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       0.088(5)
_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   1.085
_refine_ls_matrix_type           full
_refine_ls_number_parameters     25
_refine_ls_number_reflns         639
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0148
_refine_ls_R_factor_gt           0.0148
_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^)+(0.0282P)^2^+0.2019P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0458
_refine_ls_wR_factor_ref         0.0458
_reflns_number_gt                638
_reflns_number_total             639
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic501088t_si_002.cif
_cod_data_source_block           Sc3Mn3Al7Si5
_cod_depositor_comments          'Adding full bibliography for 4340886.cif.'
_cod_original_cell_volume        548.78(3)
_cod_database_code               4340886