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_1560712
_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 Ba6 Se12 U2'
_chemical_formula_weight         2679.1
_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                   4.4084(2)
_cell_length_b                   13.9459(7)
_cell_length_c                   10.5601(6)
_cell_measurement_reflns_used    25188
_cell_measurement_temperature    100
_cell_measurement_theta_max      35.19
_cell_measurement_theta_min      2.92
_cell_modulation_dimension       1
_cell_volume                     649.23(6)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_diffrn_ambient_temperature      100
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0743
_diffrn_reflns_av_unetI/netI     0.0803
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_index_m_1_max 2
_diffrn_reflns_limit_index_m_1_min -2
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            29182
_diffrn_reflns_theta_full        34.73
_diffrn_reflns_theta_max         34.73
_diffrn_reflns_theta_min         3.2
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           40
_diffrn_source_power             2.00
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    41.104
_exptl_absorpt_correction_T_max  0.7018
_exptl_absorpt_correction_T_min  0.0974
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   X-Area/X-Shape
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    6.8524
_exptl_crystal_description       cube
_exptl_crystal_F_000             1116
_exptl_crystal_size_max          0.091
_exptl_crystal_size_mid          0.057
_exptl_crystal_size_min          0.009
_refine_diff_density_max         9.52
_refine_diff_density_min         -8.59
_refine_ls_abs_structure_details
'  3405 of Friedel pairs used in the refinement'
_refine_ls_abs_structure_Flack   0.25
_refine_ls_extinction_coef       180(20)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    2.07
_refine_ls_goodness_of_fit_ref   1.82
_refine_ls_number_constraints    30
_refine_ls_number_parameters     257
_refine_ls_number_reflns         7113
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1111
_refine_ls_R_factor_gt           0.0662
_refine_ls_shift/su_max          0.0468
_refine_ls_shift/su_mean         0.0112
_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          0.0990
_refine_ls_wR_factor_ref         0.1093
_reflns_number_gt                4611
_reflns_number_total             7113
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            Ba6U2Ag4Se12_Final.cif
_cod_data_source_block           Ba6U2Ag4Se12
_cod_original_formula_sum        'Ba6 U2 Ag4 Se12 '
_cod_database_code               1560712