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#$Date: 2025-08-21 01:01:10 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301838 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/32/35/4323514.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4323514
loop_
_publ_author_name
'Zhen-Chao Dong'
'Robert W. Henning'
'John D. Corbett'
_publ_contact_author
;
 John D. Corbett
 353 Spedding Hall
 Department of Chemistry
 Iowa State University
 Ames, IA 50011
;
_publ_contact_author_email       jdc@ameslab.gov
_publ_contact_author_fax         '(515) 295-5718'
_publ_contact_author_phone       '(515) 294-3086'
_publ_section_title
;
 K8Tl10Zn: A Zintl Phase Containing the Zinc-Centered Thallium Polyanion
 Tl10Zn8-
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3559
_journal_page_last               3561
_journal_paper_doi               10.1021/ic970309s
_journal_volume                  36
_journal_year                    1997
_chemical_formula_sum            'K8 Tl10 Zn'
_chemical_formula_weight         2421.87
_space_group_IT_number           126
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      126
_symmetry_space_group_name_Hall  '-P 4a 2bc'
_symmetry_space_group_name_H-M   'P 4/n n c :2'
_audit_creation_date             'Fri Mar 21 10:58:46 1997'
_audit_creation_method           'from TEXRAY.INF file'
_audit_update_record             'Edited on 3/24/97 by R.W. Henning'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.319(2)
_cell_length_b                   10.3190
_cell_length_c                   13.859(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      17.4
_cell_measurement_theta_min      12.9
_cell_volume                     1475.7(4)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    Shelxs86
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device       AFC6R
_diffrn_measurement_method       'omega/2-theta scans'
_diffrn_orient_matrix_UB_11      0.01875
_diffrn_orient_matrix_UB_12      0.02420
_diffrn_orient_matrix_UB_13      0.06913
_diffrn_orient_matrix_UB_21      0.09123
_diffrn_orient_matrix_UB_22      0.02460
_diffrn_orient_matrix_UB_23      -0.01848
_diffrn_orient_matrix_UB_31      -0.02952
_diffrn_orient_matrix_UB_32      0.09139
_diffrn_orient_matrix_UB_33      -0.01331
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           MoKalpha
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  26.81
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3700
_diffrn_reflns_theta_max         27.55
_diffrn_standards_decay_%        -0.60
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    56.867
_exptl_absorpt_correction_T_max  1.152
_exptl_absorpt_correction_T_min  0.749
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   Walker&Stuart_DIFABS
_exptl_crystal_colour            grey
_exptl_crystal_density_diffrn    5.450
_exptl_crystal_density_meas      0.000
_exptl_crystal_description       brittle
_exptl_crystal_F_000             1984.00
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.110
_refine_diff_density_max         -2.41
_refine_diff_density_min         1.91
_refine_ls_extinction_coef       0.51684
_refine_ls_extinction_method     Zachariasen_type_2_Gaussian_isotropic
_refine_ls_goodness_of_fit_obs   1.070
_refine_ls_matrix_type           full
_refine_ls_number_parameters     25
_refine_ls_number_reflns         300
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0366
_refine_ls_shift/esd_max         0.0028
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0364
_reflns_number_observed          300
_reflns_number_total             3700
_reflns_observed_criterion       3.00
_cod_data_source_file            ic970309s.cif
_cod_data_source_block           K8Tl10Zn_IC970309S
_cod_original_cell_volume        1475.7(6)
_cod_original_sg_symbol_H-M      'P 4/n n c '
_cod_database_code               4323514
loop_
_symmetry_equiv_pos_as_xyz
'   +x,   +y,   +z'
'1/2-x,1/2-y,   +z'
'   +x,1/2-y,1/2-z'
'1/2-x,   +y,1/2-z'
'   +y,   +x,1/2-z'
1/2-y,1/2-x,1/2-z
'   +y,1/2-x,   +z'
'1/2-y,   +x,   +z'
'   -x,   -y,   -z'
'1/2+x,1/2+y,   -z'
'   -x,1/2+y,1/2+z'
'1/2+x,   -y,1/2+z'
'   -y,   -x,1/2+z'
1/2+y,1/2+x,1/2+z
'   -y,1/2+x,   -z'
'1/2+y,   -x,   -z'
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Tl(1) 0.0284(8) 0.0240(9) 0.0307(6) -0.0047(6) -0.0027(8) -0.0083(8)
Tl(2) 0.041(1) 0.0409 0.0207 0.0000 0.0000 0.0000
Zn() 0.025(4) 0.0246 0.0057 0.0000 0.0000 0.0000
K() 0.031(5) 0.049(6) 0.039(4) 0.002(5) -0.009(5) -0.003(4)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
Tl(1) 0.8448(1) 0.9892(1) 0.33917(10) 0.0277 Uij ? ?
Tl(2) 0.2500 0.2500 0.5398(2) 0.0342 Uij ? ?
Zn() 0.2500 0.2500 0.7500 0.0183 Uij ? ?
K() 0.8223(8) 0.0460(8) 0.6058(6) 0.0396 Uij ? ?
loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
K 0 16 0.200 0.250 'International Tables'
Tl 0 20 -2.836 9.669 'International Tables'
Zn 0 2 0.284 1.430 'International Tables'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?
? ? ?
? ? ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139135061
