Computationally Guided Discovery of Axis-Dependent Conduction Polarity in NaSnAs Crystals
Ochs, Andrew M.; Gorai, Prashun; Wang, Yaxian; Scudder, Michael R.; Koster, Karl; Moore, Curtis E.; Stevanovic, Vladan; Heremans, Joseph P.; Windl, Wolfgang; Toberer, Eric S.; Goldberger, Joshua E.; Chemistry of Materials  (2021) –; doi:10.1021/acs.chemmater.0c04030

data_4003855
_publ_section_title
;
 Computationally Guided Discovery of Axis-Dependent Conduction Polarity in
 NaSnAs Crystals
;
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/acs.chemmater.0c04030
_journal_year                    2021
_chemical_formula_moiety         'As Na Sn'
_chemical_formula_sum            'As Na Sn'
_chemical_formula_weight         216.60
_space_group_crystal_system      hexagonal
_space_group_IT_number           186
_space_group_name_Hall           'P 6c -2c'
_space_group_name_H-M_alt        'P 63 m c'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2020-12-17
_audit_creation_method
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   4.0150(18)
_cell_length_b                   4.0150(18)
_cell_length_c                   11.766(5)
_cell_measurement_reflns_used    3165
_cell_measurement_temperature    300.0
_cell_measurement_theta_max      30.450
_cell_measurement_theta_min      3.463
_cell_volume                     164.26(13)
_computing_cell_refinement       'SAINT v8.38A (Bruker, 2017)'
_computing_data_collection       'APEX3 v2017.3-0 (Bruker, 2017)'
_computing_data_reduction        'SAINT v8.38A (Bruker, 2017)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      300.0
_diffrn_detector                 'Bruker APEX-II CCD'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Nonius Kappa APEX II'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_av_unetI/netI     0.0208
_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       -4
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3595
_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         30.450
_diffrn_reflns_theta_min         3.463
_diffrn_source                   'sealed tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_type              fine-focus
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    17.589
_exptl_absorpt_correction_T_max  0.0511
_exptl_absorpt_correction_T_min  0.0138
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1455 before and 0.0757 after correction.
The Ratio of minimum to maximum transmission is 0.2701.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'Metallic Silver'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_primary    Silver
_exptl_crystal_density_diffrn    4.379
_exptl_crystal_description       Block
_exptl_crystal_F_000             188
_exptl_crystal_size_max          0.57
_exptl_crystal_size_mid          0.446
_exptl_crystal_size_min          0.272
_refine_diff_density_max         0.828
_refine_diff_density_min         -0.744
_refine_diff_density_rms         0.137
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.13(10)
_refine_ls_extinction_coef       0.024(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   1.635
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     12
_refine_ls_number_reflns         236
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.631
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_gt           0.0310
_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^)+1.7448P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0736
_refine_ls_wR_factor_ref         0.0742
_reflns_Friedel_coverage         0.919
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                227
_reflns_number_total             236
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm0c04030_si_002.cif
_cod_data_source_block           Goldberger_NaSnAs
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_exptl_crystal_colour_lustre' value 'Metallic' was changed
to 'metallic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        164.26(17)
_cod_database_code               4003855
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.087
_shelx_estimated_absorpt_t_min   0.036
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.87(10)
 0.13(10)
;
_shelx_res_checksum              37479
_shelx_hkl_checksum              56317
_olex2_submission_special_instructions 'No special instructions were received'