Synthesis, Structure, and Magnetic Properties of the Rare-Earth Zintl Compounds Eu14MnPn11and Eu14InPn11(Pn = Sb, Bi)
Chan, Julia Y.; Wang, Mary E.; Rehr, Anette; Kauzlarich, Susan M.; Webb, David J.; Chemistry of Materials 9 (1997) 2131–; doi:10.1021/cm970219l

data_4001656
_publ_section_title
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 Synthesis, Structure, and Magnetic Properties of the Rare-Earth Zintl
 Compounds Eu14MnPn11and Eu14InPn11(Pn = Sb, Bi)
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_journal_issue                   10
_journal_name_full               'Chemistry of Materials'
_journal_page_first              2131
_journal_paper_doi               10.1021/cm970219l
_journal_volume                  9
_journal_year                    1997
_chemical_formula_sum            'Bi11 Eu14 Mn'
_chemical_formula_weight         4481.16
_space_group_IT_number           142
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4bd 2c'
_symmetry_space_group_name_H-M   'I 41/a c d :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.632(4)
_cell_length_b                   17.632(4)
_cell_length_c                   23.047(6)
_cell_measurement_reflns_used    44
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      13.4
_cell_measurement_theta_min      3.2
_cell_volume                     7165(3)
_computing_cell_refinement       'Siemens P3'
_computing_data_collection       'Siemens P3'
_computing_data_reduction        'Siemens xdisk'
_computing_molecular_graphics    CrystalMaker
_computing_publication_material  xcif
_computing_structure_refinement  'SHELXTL 5 (Sheldrick, 1994)'
_computing_structure_solution    'SHELXTL 5 (Sheldrick, 1994)'
_diffrn_ambient_temperature      130(2)
_diffrn_measurement_device       'Siemens R3m/V'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0791
_diffrn_reflns_av_sigmaI/netI    0.1006
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            5175
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         2.31
_diffrn_standards_decay_%        <0.1
_diffrn_standards_interval_count 198
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    78.204
_exptl_absorpt_correction_T_max  0.130
_exptl_absorpt_correction_T_min  0.097
_exptl_absorpt_correction_type   'psi scans'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    8.308
_exptl_crystal_description       needle
_exptl_crystal_F_000             14560
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         3.051
_refine_diff_density_min         -2.766
_refine_diff_density_rms         0.719
_refine_ls_extinction_coef       0.000112(2)
_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_all   0.987
_refine_ls_goodness_of_fit_obs   1.045
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_refine_ls_number_parameters     62
_refine_ls_number_reflns         2628
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.987
_refine_ls_restrained_S_obs      1.045
_refine_ls_R_factor_all          0.0803
_refine_ls_R_factor_obs          0.0453
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0105P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0896
_refine_ls_wR_factor_obs         0.0782
_reflns_number_observed          1802
_reflns_number_total             2628
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            cm970219l.cif
_cod_data_source_block           jc39
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0105P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0105P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        7165.0(30)
_cod_original_sg_symbol_H-M      I4(1)/acd
_cod_database_code               4001656