K2Mg5−xSn3 and K3Mg18Tt11 (Tt=Sn, pb) with two types of Mg‒Sn/Pb frameworks
Lei, Xiao-Wu; Journal of Solid State Chemistry 184 (2011) 852–858; doi:10.1016/j.jssc.2011.02.003

data_1563286
_publ_section_title
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 K2Mg5&#x2212;xSn3 and K3Mg18Tt11 (Tt=Sn, pb) with two types of Mg--Sn/Pb
 frameworks
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_journal_issue                   4
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              852
_journal_page_last               858
_journal_paper_doi               10.1016/j.jssc.2011.02.003
_journal_volume                  184
_journal_year                    2011
_chemical_formula_sum            'K2 Mg4.72 Sn3'
_chemical_formula_weight         549.01
_space_group_IT_number           139
_space_group_name_Hall           '-I 4 2'
_space_group_name_H-M_alt        'I 4/m m m'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'I 4/m m m'
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   4.9461(4)
_cell_length_b                   4.9461(4)
_cell_length_c                   23.403(3)
_cell_measurement_temperature    293(2)
_cell_volume                     572.53(10)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Mercury70 (2x2 bin mode)'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_sigmaI/netI    0.0198
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            2067
_diffrn_reflns_theta_full        27.44
_diffrn_reflns_theta_max         27.44
_diffrn_reflns_theta_min         3.48
_exptl_absorpt_coefficient_mu    7.409
_exptl_absorpt_correction_T_max  0.4761
_exptl_absorpt_correction_T_min  0.0712
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Gray
_exptl_crystal_density_diffrn    3.185
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       sheet
_exptl_crystal_F_000             489
_exptl_crystal_size_max          0.4000
_exptl_crystal_size_mid          0.4000
_exptl_crystal_size_min          0.1000
_refine_diff_density_max         0.928
_refine_diff_density_min         -1.121
_refine_diff_density_rms         0.148
_refine_ls_extinction_coef       0.0012(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     16
_refine_ls_number_reflns         240
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0245
_refine_ls_R_factor_gt           0.0241
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0375P)^2^+2.1698P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0617
_refine_ls_wR_factor_ref         0.0620
_reflns_number_gt                236
_reflns_number_total             240
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2011-184-852.CIF
_cod_data_source_block           K2Mg4.72Sn3
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the built-in table derived
from the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last
updated on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_cell_volume        572.52(10)
_cod_original_sg_symbol_H-M      I4/mmm
_cod_database_code               1563286