Manganese-Substituted Rare-Earth Zinc Arsenides RE1-yMnxZn2-xAs2 (RE = Eu-Lu) and RE2-yMnxZn4-xAs4 (RE = La-Nd, Sm, Gd).
Lin, Xinsong; Tabassum, Danisa; Rudyk, Brent W.; Mar, Arthur; Inorganic chemistry 53 (2014) 8431–8441; doi:10.1021/ic501053v

data_4340515
_publ_section_title
;
 Manganese-Substituted Rare-Earth Zinc Arsenides RE1-yMnxZn2-xAs2 (RE =
 Eu-Lu) and RE2-yMnxZn4-xAs4 (RE = La-Nd, Sm, Gd).
;
_journal_issue                   16
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8431
_journal_page_last               8441
_journal_paper_doi               10.1021/ic501053v
_journal_volume                  53
_journal_year                    2014
_chemical_formula_structural     'Er0.50 Mn0.40 Zn1.60 As2'
_chemical_formula_sum            'As2 Er0.5 Mn0.4 Zn1.6'
_chemical_formula_weight         360.04
_chemical_name_common
'erbium manganese zinc arsenide (0.5/0.4/1.6/2)'
_chemical_name_systematic
'erbium manganese zinc arsenide (0.5/0.4/1.6/2)'
_space_group_IT_number           164
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3 2"'
_symmetry_space_group_name_H-M   'P -3 m 1'
_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            1
_cell_length_a                   4.103(5)
_cell_length_b                   4.103(5)
_cell_length_c                   6.722(7)
_cell_measurement_reflns_used    467
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.27
_cell_measurement_theta_min      5.74
_cell_volume                     98.0(2)
_computing_cell_refinement       'Bruker SAINT 7.68A (Bruker, 2009)'
_computing_data_collection       'Bruker SMART 5.054 (Bruker, 1999)'
_computing_data_reduction        'Bruker SAINT 7.68A'
_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      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker PLATFORM/SMART APEX II 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  0.0600
_diffrn_reflns_av_sigmaI/netI    0.0296
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            1357
_diffrn_reflns_theta_full        32.99
_diffrn_reflns_theta_max         32.99
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    38.130
_exptl_absorpt_correction_T_max  0.5318
_exptl_absorpt_correction_T_min  0.3062
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Bruker SHELXTL 6.12 (Sheldrick, 2001)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    6.099
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             158
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.458
_refine_diff_density_min         -1.372
_refine_diff_density_rms         0.262
_refine_ls_extinction_coef       0.016(3)
_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   1.101
_refine_ls_matrix_type           full
_refine_ls_number_parameters     15
_refine_ls_number_reflns         173
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0307
_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^+0.7895P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0427
_refine_ls_wR_factor_ref         0.0447
_reflns_number_gt                149
_reflns_number_total             173
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic501053v_si_002.cif
_cod_data_source_block           Er(Mn,Zn)2As2
_cod_depositor_comments
'Adding full bibliography for 4340510--4340524.cif.'
_cod_original_cell_volume        98.02(19)
_cod_original_formula_sum        'As2 Er0.50 Mn0.40 Zn1.60'
_cod_database_code               4340515