The Zintl phases <i>A</i>In<sub>2</sub>As<sub>2</sub> (A = Ca, Sr, Ba): new topological insulators and thermoelectric material candidates.
Ogunbunmi, Michael O.; Baranets, Sviatoslav; Childs, Amanda B.; Bobev, Svilen; Dalton transactions (Cambridge, England : 2003) 50 (2021) 9173–9184; doi:10.1039/d1dt01521d

data_7707644
_publ_section_title
;
 The Zintl phases <i>A</i>In<sub>2</sub>As<sub>2</sub> (A = Ca, Sr, Ba):
 new topological insulators and thermoelectric material candidates.
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9173
_journal_page_last               9184
_journal_paper_doi               10.1039/d1dt01521d
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'As2 Ca1 In2'
_chemical_formula_sum            'As2 Ca In2'
_chemical_formula_weight         419.56
_space_group_crystal_system      hexagonal
_space_group_IT_number           194
_space_group_name_Hall           '-P 6c 2c'
_space_group_name_H-M_alt        'P 63/m m c'
_atom_sites_solution_primary     dual
_audit_creation_date             2021-03-03
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-05-07 deposited with the CCDC.	2021-06-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   4.1482(6)
_cell_length_b                   4.1482
_cell_length_c                   17.726(4)
_cell_measurement_reflns_used    829
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      27.85
_cell_measurement_theta_min      2.30
_cell_volume                     264.16(7)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296.15
_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  0.0461
_diffrn_reflns_av_unetI/netI     0.0153
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            3188
_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         29.587
_diffrn_reflns_theta_min         2.298
_diffrn_source_current           30.0
_diffrn_source_power             1.38
_diffrn_source_voltage           46.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    21.949
_exptl_absorpt_correction_T_max  0.2644
_exptl_absorpt_correction_T_min  0.1865
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0892 before and 0.0523 after correction.
The Ratio of minimum to maximum transmission is 0.7054.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    5.275
_exptl_crystal_description       plate
_exptl_crystal_F_000             368
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.065
_exptl_crystal_size_min          0.047
_refine_diff_density_max         0.568
_refine_diff_density_min         -0.451
_refine_diff_density_rms         0.121
_refine_ls_extinction_coef       0.0021(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     10
_refine_ls_number_reflns         178
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0211
_refine_ls_R_factor_gt           0.0132
_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^)+(0.0163P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0280
_refine_ls_wR_factor_ref         0.0299
_reflns_Friedel_coverage         0.000
_reflns_number_gt                147
_reflns_number_total             178
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt01521d2.cif
_cod_data_source_block           mo_svib1616_0m
_cod_depositor_comments
'Adding full bibliography for 7707644--7707646.cif.'
_cod_original_cell_volume        264.16(9)
_cod_database_code               7707644
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.425
_shelx_estimated_absorpt_t_min   0.273
_olex2_refinement_description
;
;
_shelx_res_checksum              13379
_shelx_hkl_checksum              48091
_olex2_submission_special_instructions 'No special instructions were received'