Using thiol-amine solvent mixture to prepare main group heterometallic chalcogenides
Yu, Ji-Ming; Cai, Ting; Ma, Zhong-Jie; Wang, Fei; Wang, Huan; Yu, Ji-Peng; Xiao, Lu-Lu; Cheng, Fang-Fang; Xiong, Wei-Wei; Inorganica Chimica Acta 509 (2020) 119698–; doi:10.1016/j.ica.2020.119698

data_1564475
_publ_section_title
;
 Using thiol-amine solvent mixture to prepare main group heterometallic
 chalcogenides
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119698
_journal_paper_doi               10.1016/j.ica.2020.119698
_journal_volume                  509
_journal_year                    2020
_chemical_formula_moiety         'In2.60 S2 Se6 Sn1.40'
_chemical_formula_sum            'In2.6 S2 Se6 Sn1.4'
_chemical_formula_weight         1002.58
_space_group_crystal_system      tetragonal
_space_group_IT_number           137
_space_group_name_Hall           '-P 4ac 2a'
_space_group_name_H-M_alt        'P 42/n m c :2'
_atom_sites_solution_hydrogens   .
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.8752(3)
_cell_length_b                   7.8752(3)
_cell_length_c                   25.283(2)
_cell_measurement_reflns_used    870
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.7550
_cell_measurement_theta_min      3.5310
_cell_volume                     1568.02(15)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'DIAMOND. Version 3.0. Crystal Impact'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1113
_diffrn_reflns_av_unetI/netI     0.0669
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            7753
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.978
_diffrn_reflns_theta_min         3.659
_exptl_absorpt_coefficient_mu    10.066
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.11480
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.123
_exptl_crystal_description       flake
_exptl_crystal_F_000             867
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.752
_refine_diff_density_min         -0.832
_refine_diff_density_rms         0.180
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     20
_refine_ls_number_reflns         973
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.1142
_refine_ls_R_factor_gt           0.0630
_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^)+(0.0838P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1705
_refine_ls_wR_factor_ref         0.1967
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                478
_reflns_number_total             973
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ICA_2020-509-119698.cif
_cod_data_source_block           compound-1
_cod_original_cell_volume        1568.00(18)
_cod_original_sg_symbol_H-M      'P 42/n m c'
_cod_original_formula_sum        'In2.60 S2 Se6 Sn1.40'
_cod_database_code               1564475
_shelx_res_checksum              293
_shelx_hkl_checksum              73912
_shelx_fab_checksum              81695