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_4340523
_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     'Sm1.24 Mn0.87 Zn3.13 As4'
_chemical_formula_sum            'As4 Mn0.87 Sm1.24 Zn3.13'
_chemical_formula_weight         738.52
_chemical_name_common
'samarium manganese zinc arsenide (1.2/0.9/3.1/4)'
_chemical_name_systematic
'samarium manganese zinc arsenide (1.2/0.9/3.1/4)'
_space_group_crystal_system      trigonal
_space_group_IT_number           164
_space_group_name_Hall           '-P 3 2"'
_space_group_name_H-M_alt        'P -3 m 1'
_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-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   4.1240(19)
_cell_length_b                   4.1240(19)
_cell_length_c                   13.507(6)
_cell_measurement_reflns_used    156
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.16
_cell_measurement_theta_min      6.04
_cell_volume                     198.94(16)
_computing_cell_refinement       'Bruker SAINT 8.32B (Bruker, 2011)'
_computing_data_collection       'Bruker APEX 2 (Bruker, 2008)'
_computing_data_reduction        'Bruker SAINT 8.32B'
_computing_molecular_graphics    'ATOMS 5.1 (Dowty, 1999)'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker PLATFORM/SMART APEX II CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1590
_diffrn_reflns_av_unetI/netI     0.0794
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_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       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            2802
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.961
_diffrn_reflns_theta_min         1.508
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    36.044
_exptl_absorpt_correction_T_max  0.6530
_exptl_absorpt_correction_T_min  0.5492
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Bruker SHELXTL 6.12 (Sheldrick, 2001)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    6.164
_exptl_crystal_description       irregular
_exptl_crystal_F_000             325
_exptl_crystal_size_max          0.021
_exptl_crystal_size_mid          0.021
_exptl_crystal_size_min          0.020
_refine_diff_density_max         2.556
_refine_diff_density_min         -3.655
_refine_diff_density_rms         0.546
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     22
_refine_ls_number_reflns         352
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.1008
_refine_ls_R_factor_gt           0.0511
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0608P)^2^+5.9190P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1329
_refine_ls_wR_factor_ref         0.1530
_reflns_Friedel_coverage         0.000
_reflns_number_gt                224
_reflns_number_total             352
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic501053v_si_003.cif
_cod_data_source_block           Sm(Mn,Zn)4As4
_cod_depositor_comments
'Adding full bibliography for 4340510--4340524.cif.'
_cod_original_cell_volume        198.9(2)
_cod_database_code               4340523
_shelx_estimated_absorpt_t_min   0.518
_shelx_estimated_absorpt_t_max   0.533
_shelxl_version_number           2013-4
_shelx_res_checksum              59839
_shelx_hkl_checksum              42444