Synthesis, crystal structures, and electronic properties of one dimensional Ba9Sn3(Te1−xSex)15 (x = 0‒1)
Zhang, Jun; Su, Rui; Wang, Xiancheng; Li, Wenmin; Zhao, Jianfa; Deng, Zheng; Zhang, Sijia; Feng, Shaomin; Liu, Qingqing; Zhao, Huaizhou; Guan, Pengfei; Jin, Changqing; Inorganic Chemistry Frontiers 4 (2017) 1337–; doi:10.1039/C7QI00219J

data_4349725
_publ_section_title
;
 Synthesis, crystal structures, and electronic properties of one
 dimensional Ba9Sn3(Te1&#x2212;xSex)15 (x = 0--1)
;
_journal_issue                   8
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              1337
_journal_paper_doi               10.1039/C7QI00219J
_journal_volume                  4
_journal_year                    2017
_chemical_absolute_configuration rmad
_chemical_formula_moiety         '0.5(Ba18 Sn5.85 Te29.96)'
_chemical_formula_sum            'Ba9 Sn2.94 Te15'
_chemical_formula_weight         3498.42
_chemical_name_systematic        Ba9Sn3Te15
_space_group_crystal_system      hexagonal
_space_group_IT_number           188
_space_group_name_Hall           'P -6c 2'
_space_group_name_H-M_alt        'P -6 c 2'
_atom_sites_solution_primary     direct
_audit_block_doi                 10.5517/ccdc.csd.cc1p89dn
_audit_creation_date             2017-01-24
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_audit_update_record
;
2017-06-20 deposited with the CCDC.
2017-06-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   10.2403(10)
_cell_length_b                   10.2403(10)
_cell_length_c                   20.7720(19)
_cell_measurement_reflns_used    9831
_cell_measurement_temperature    298
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.30
_cell_volume                     1886.4(3)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      299.65
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.993
_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  0.0714
_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            24601
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.524
_diffrn_reflns_theta_min         2.297
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    22.496
_exptl_absorpt_correction_T_max  0.325
_exptl_absorpt_correction_T_min  0.270
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            metallic
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_density_diffrn    6.159
_exptl_crystal_description       needle
_exptl_crystal_F_000             2862
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.376
_refine_diff_density_min         -1.814
_refine_diff_density_rms         0.324
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.50(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.188
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     50
_refine_ls_number_reflns         1495
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.188
_refine_ls_R_factor_all          0.0284
_refine_ls_R_factor_gt           0.0265
_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^)+(0.0143P)^2^+13.0604P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0558
_refine_ls_wR_factor_ref         0.0566
_reflns_Friedel_coverage         0.831
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                1424
_reflns_number_total             1495
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7qi00219j2.cif
_cod_data_source_block           1
_cod_original_cell_volume        1886.4(4)
_cod_database_code               4349725
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.50(18) 0.50(18)
2. Uiso/Uaniso restraints and constraints
Te6: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'