Synthesis and structural characterization of the new Zintl phases Eu10Mn6Bi12 and Yb10Zn6Sb12
Janzen, Ryan; Baranets, Sviatoslav; Bobev, Svilen; Dalton Transactions  (2022) –; doi:10.1039/D2DT02011D

data_7711008
_publ_section_title
;
 Synthesis and structural characterization of the new Zintl phases
 Eu10Mn6Bi12 and Yb10Zn6Sb12
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT02011D
_journal_year                    2022
_chemical_formula_moiety         'Sb12 Yb10 Zn6'
_chemical_formula_sum            'Sb12 Yb10 Zn6'
_chemical_formula_weight         3583.62
_space_group_crystal_system      orthorhombic
_space_group_IT_number           65
_space_group_name_Hall           '-C 2 2'
_space_group_name_H-M_alt        'C m m m'
_atom_sites_solution_primary     dual
_audit_creation_date             2021-08-02
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2022-06-10 deposited with the CCDC.	2022-08-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   7.2712(6)
_cell_length_b                   22.7869(18)
_cell_length_c                   4.5046(4)
_cell_measurement_reflns_used    1893
_cell_measurement_temperature    199.99
_cell_measurement_theta_max      29.50
_cell_measurement_theta_min      2.94
_cell_volume                     746.36(11)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      199.99
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0539
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            4580
_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         29.650
_diffrn_reflns_theta_min         1.787
_diffrn_source_current           30.0
_diffrn_source_power             1.38
_diffrn_source_voltage           46.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    46.305
_exptl_absorpt_correction_T_max  0.0983
_exptl_absorpt_correction_T_min  0.0383
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1576 before and 0.0580 after correction.
The Ratio of minimum to maximum transmission is 0.3896.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            grey
_exptl_crystal_density_diffrn    7.973
_exptl_crystal_description       needle
_exptl_crystal_F_000             1492
_exptl_crystal_size_max          0.122
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.065
_refine_diff_density_max         1.535
_refine_diff_density_min         -2.267
_refine_diff_density_rms         0.555
_refine_ls_extinction_coef       0.00534(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/1 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.159
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     33
_refine_ls_number_reflns         645
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.159
_refine_ls_R_factor_all          0.0272
_refine_ls_R_factor_gt           0.0250
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0245P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0545
_refine_ls_wR_factor_ref         0.0554
_reflns_Friedel_coverage         0.000
_reflns_number_gt                609
_reflns_number_total             645
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt02011d2.cif
_cod_data_source_block           shelx
_cod_database_code               7711008
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_max   0.153
_shelx_estimated_absorpt_t_min   0.070
_olex2_refinement_description
;
1. Others
 Fixed Sof: Yb1(0.25) Zn(0.375)
;
_shelx_res_checksum              51253
_olex2_submission_special_instructions 'No special instructions were received'