Synthesis and characterization of NaCd0.92Sn1.08, Na(Cd0.28Sn0.72)2, and Na2CdSn5 with three-dimensional Cd-Sn frameworks
Asamiya, Yuki; Yamada, Takahiro; Yamane, Hisanori; Inorganics 9 (2021) 19–; doi:10.3390/inorganics9030019

data_3000292
_publ_section_title
;
 Synthesis and characterization of NaCd0.92Sn1.08, Na(Cd0.28Sn0.72)2, and
 Na2CdSn5 with three-dimensional Cd-Sn frameworks
;
_journal_name_full               Inorganics
_journal_page_first              19
_journal_paper_doi               10.3390/inorganics9030019
_journal_volume                  9
_journal_year                    2021
_chemical_formula_sum            'Cd0.92 Na Sn1.08'
_chemical_formula_weight         254.58
_space_group_crystal_system      hexagonal
_space_group_IT_number           187
_space_group_name_Hall           'P -6 2'
_space_group_name_H-M_alt        'P -6 m 2'
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   4.93260(10)
_cell_length_b                   4.93260(10)
_cell_length_c                   10.8508(3)
_cell_measurement_reflns_used    2003
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      36.3535
_cell_measurement_theta_min      2.626
_cell_volume                     228.636(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'VESTA v3.5.2 (Momma & Izumi, 2011)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      300(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.988
_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  0.0322
_diffrn_reflns_av_unetI/netI     0.0214
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3258
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.261
_diffrn_reflns_theta_min         3.756
_diffrn_source                   'micro focus sealed tube'
_exptl_absorpt_coefficient_mu    15.064
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2'
_exptl_crystal_colour            dark-silver
_exptl_crystal_density_diffrn    5.547
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             327
_exptl_crystal_size_max          0.134
_exptl_crystal_size_mid          0.086
_exptl_crystal_size_min          0.028
_exptl_transmission_factor_max   0.7471
_exptl_transmission_factor_min   0.4563
_refine_diff_density_max         1.023
_refine_diff_density_min         -1.554
_refine_diff_density_rms         0.182
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.4(4)
_refine_ls_extinction_coef       0.011(2)
_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   1.163
_refine_ls_matrix_type           full
_refine_ls_number_parameters     18
_refine_ls_number_reflns         271
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.163
_refine_ls_R_factor_all          0.0178
_refine_ls_R_factor_gt           0.0178
_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^)+(0.0151P)^2^+1.0884P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0408
_refine_ls_wR_factor_ref         0.0408
_reflns_Friedel_coverage         0.715
_reflns_Friedel_fraction_full    0.988
_reflns_Friedel_fraction_max     0.991
_reflns_number_gt                271
_reflns_number_total             271
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            NaCd0p92Sn1p08.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;Releasing structure 3000292 into public domain as published material.

 There is a typo on the journal name. "Inorganic" was corrected to be
 "Inorganics"
;
_cod_original_cell_volume        228.636(11)
_cod_database_code               3000292
_shelx_shelxl_version_number     2018/3