Syntheses, modulated crystal structures of Ba6−2xU2+xAg4Se12 (x = 0 and 0.5), and crystal structure and spectroscopy of Sr4Th2.78Cu4S12
Mesbah, Adel; Prakash, Jai; Beard, Jessica C.; Malliakas, Christos D.; Lebègue, Sébastien; Ibers, James A.; Journal of Solid State Chemistry 268 (2018) 30–35; doi:10.1016/j.jssc.2018.08.025

data_1560711
_publ_section_title
;
 Syntheses, modulated crystal structures of Ba6&#x2212;2xU2+xAg4Se12
 (x&#x202F;=&#x202F;0 and 0.5), and crystal structure and spectroscopy of
 Sr4Th2.78Cu4S12
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              30
_journal_page_last               35
_journal_paper_doi               10.1016/j.jssc.2018.08.025
_journal_volume                  268
_journal_year                    2018
_chemical_formula_sum            'Ag4 Ba5 Se12 U2.5'
_chemical_formula_weight         2660.8
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_space_group_ssg_name            C2(\a0\g)0
_symmetry_cell_setting           monoclinic
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   4.3496(2)
_cell_length_b                   13.9735(7)
_cell_length_c                   10.5620(5)
_cell_measurement_temperature    100
_cell_modulation_dimension       1
_cell_volume                     641.95(5)
_computing_cell_refinement       'SAINT V8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 V2014.11-0 (Bruker, 2014)'
_computing_data_reduction        'Bruker SAINT'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type  'Bruker Kappa APEX CCD area detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  Triumph
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_av_unetI/netI     0.0151
_diffrn_reflns_limit_h_max       2
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_index_m_1_max 1
_diffrn_reflns_limit_index_m_1_min -1
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            12456
_diffrn_reflns_theta_full        23.24
_diffrn_reflns_theta_max         23.24
_diffrn_reflns_theta_min         1.42
_diffrn_source                   'sealed tube'
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_number         .
_exptl_absorpt_coefficient_mu    43.958
_exptl_absorpt_correction_T_max  0.4932
_exptl_absorpt_correction_T_min  0.2415
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   Jana2006
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    6.8827
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1134
_exptl_crystal_size_max          0.053
_exptl_crystal_size_mid          0.033
_exptl_crystal_size_min          0.016
_refine_diff_density_max         5.73
_refine_diff_density_min         -4.09
_refine_ls_abs_structure_details
'  1302 of Friedel pairs used in the refinement'
_refine_ls_abs_structure_Flack   0.25(5)
_refine_ls_extinction_coef       1100(200)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    4.32
_refine_ls_goodness_of_fit_ref   3.88
_refine_ls_number_constraints    31
_refine_ls_number_parameters     159
_refine_ls_number_reflns         2744
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0848
_refine_ls_R_factor_gt           0.0612
_refine_ls_shift/su_max          0.0445
_refine_ls_shift/su_mean         0.0048
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0004I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.1613
_refine_ls_wR_factor_ref         0.1708
_reflns_number_gt                2015
_reflns_number_total             2744
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            Ba5U25Ag4Se12_Final.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' 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.

data item '_exptl_absorpt_correction_type' value 'Gaussian' was
changed to 'gaussian' 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_database_code               1560711