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_3000294
_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            'Cd Na2 Sn5'
_chemical_formula_weight         751.83
_space_group_crystal_system      tetragonal
_space_group_IT_number           122
_space_group_name_Hall           'I -4 2bw'
_space_group_name_H-M_alt        'I -4 2 d'
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.42700(10)
_cell_length_b                   6.42700(10)
_cell_length_c                   22.8086(5)
_cell_measurement_reflns_used    9714
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      43.70
_cell_measurement_theta_min      3.29
_cell_volume                     942.14(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      299(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.998
_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  0.0328
_diffrn_reflns_av_unetI/netI     0.0204
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            11489
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         40.228
_diffrn_reflns_theta_min         3.293
_diffrn_source                   'micro focus sealed tube'
_exptl_absorpt_coefficient_mu    15.268
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2'
_exptl_crystal_colour            dark-silver
_exptl_crystal_density_diffrn    5.300
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.197
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.093
_exptl_transmission_factor_max   0.7487
_exptl_transmission_factor_min   0.5198
_refine_diff_density_max         1.065
_refine_diff_density_min         -0.969
_refine_diff_density_rms         0.263
_refine_ls_abs_structure_details
;
 Flack x determined using 528 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.04(7)
_refine_ls_extinction_coef       0.00561(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.277
_refine_ls_matrix_type           full
_refine_ls_number_parameters     24
_refine_ls_number_reflns         1481
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.277
_refine_ls_R_factor_all          0.0228
_refine_ls_R_factor_gt           0.0197
_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^)+(0.0043P)^2^+1.3343P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0325
_refine_ls_wR_factor_ref         0.0334
_reflns_Friedel_coverage         0.734
_reflns_Friedel_fraction_full    0.994
_reflns_Friedel_fraction_max     0.983
_reflns_number_gt                1359
_reflns_number_total             1481
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            Na2CdSn5.cif
_cod_data_source_block           NCS03c_0m_a
_cod_depositor_comments
'Releasing structure 3000294 into public domain as published material.'
_cod_original_cell_volume        942.14(4)
_cod_database_code               3000294
_shelx_shelxl_version_number     2014/7