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_3000293
_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            'Cd0.56 Na Sn1.44'
_chemical_formula_weight         256.85
_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'
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   4.8458(2)
_cell_length_b                   4.8458(2)
_cell_length_c                   7.7569(3)
_cell_measurement_reflns_used    6113
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      45.297
_cell_measurement_theta_min      4.772
_cell_volume                     157.743(11)
_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      298(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_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  0.0266
_diffrn_reflns_av_unetI/netI     0.0156
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            1617
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.227
_diffrn_reflns_theta_min         4.858
_diffrn_source                   'micro focus sealed tube'
_exptl_absorpt_coefficient_mu    14.980
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2'
_exptl_crystal_colour            dark-silver
_exptl_crystal_density_diffrn    5.408
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             220
_exptl_crystal_size_max          0.092
_exptl_crystal_size_mid          0.065
_exptl_crystal_size_min          0.032
_exptl_transmission_factor_max   0.7489
_exptl_transmission_factor_min   0.4493
_refine_diff_density_max         1.353
_refine_diff_density_min         -0.648
_refine_diff_density_rms         0.144
_refine_ls_extinction_coef       0.0118(17)
_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   1.233
_refine_ls_matrix_type           full
_refine_ls_number_parameters     7
_refine_ls_number_reflns         170
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.233
_refine_ls_R_factor_all          0.0164
_refine_ls_R_factor_gt           0.0143
_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^)+(0.0056P)^2^+0.1893P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0270
_refine_ls_wR_factor_ref         0.0276
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                156
_reflns_number_total             170
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            NaCd0p28Sn0p722.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Releasing structure 3000293 into public domain as published material.'
_cod_original_cell_volume        157.743(14)
_cod_database_code               3000293
_shelx_shelxl_version_number     2018/3