Ternary Rare-Earth Manganese Bismuthides: Structures and Physical Properties of RE3MnBi5 (RE = La-Nd) and Sm2Mn3Bi6
Oksana Ya. Zelinska; Arthur Mar; Inorganic Chemistry 47 (2008) 297–305; doi:10.1021/ic701428p

data_4304075
_publ_contact_author_address
; Department of Chemistry
  University of Alberta
  Edmonton, AB
  Canada  T6G 2G2
;
_publ_contact_author_email       arthur.mar@ualberta.ca
_publ_contact_author_fax         '(780) 492-8231'
_publ_contact_author_name        'Dr. Arthur Mar'
_publ_contact_author_phone       '(780) 492-5592'
_publ_section_title
;
Ternary Rare-Earth Manganese Bismuthides: Structures and Physical
Properties of RE3MnBi5 (RE = La-Nd) and Sm2Mn3Bi6
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              297
_journal_page_last               305
_journal_paper_doi               10.1021/ic701428p
_journal_volume                  47
_journal_year                    2008
_chemical_formula_structural     'Nd3 Mn Bi5'
_chemical_formula_sum            'Bi5 Mn Nd3'
_chemical_formula_weight         1532.56
_chemical_name_common            'neodymium manganese bismuthide (3/1/5)'
_chemical_name_systematic        'trineodymium manganese pentabismuthide'
_space_group_IT_number           193
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c 2'
_symmetry_space_group_name_H-M   'P 63/m c m'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             'June 3, 2007'
_audit_creation_method           'SHELXL-97; manual editing of .cif file'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   9.5438(16)
_cell_length_b                   9.5438(16)
_cell_length_c                   6.4089(11)
_cell_measurement_reflns_used    486
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      28.59
_cell_measurement_theta_min      6.37
_cell_volume                     505.54(15)
_computing_cell_refinement       'Bruker SAINT 6.45 (Bruker, 2003)'
_computing_data_collection       'Bruker SMART 5.054 (Bruker, 1999)'
_computing_data_reduction        'Bruker SAINT 6.45'
_computing_molecular_graphics    'ATOMS 5.1 (Dowty, 1999)'
_computing_publication_material  'Bruker SHELXTL 6.12'
_computing_structure_refinement  'Bruker SHELXTL 6.12'
_computing_structure_solution    'Bruker SHELXTL 6.12'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker Platform/SMART 1000 CCD'
_diffrn_measurement_method       '\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  0.0967
_diffrn_reflns_av_sigmaI/netI    0.0406
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            5508
_diffrn_reflns_theta_full        33.00
_diffrn_reflns_theta_max         33.00
_diffrn_reflns_theta_min         2.46
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    102.908
_exptl_absorpt_correction_T_max  0.0581
_exptl_absorpt_correction_T_min  0.0065
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Bruker SHELXTL 6.12 (Sheldrick, 2001)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    10.068
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         4.826
_refine_diff_density_min         -2.684
_refine_diff_density_rms         0.719
_refine_ls_extinction_coef       0.00192(16)
_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   1.166
_refine_ls_matrix_type           full
_refine_ls_number_parameters     14
_refine_ls_number_reflns         375
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.166
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0297
_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^)+(0.0207P)^2^+10.7815P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0574
_refine_ls_wR_factor_ref         0.0610
_reflns_number_gt                319
_reflns_number_total             375
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic701428p-file006.cif
_cod_data_source_block           Nd3MnBi5
_cod_database_code               4304075