Syntheses, Crystal Structures, Optical and Theoretical Studies of the Actinide Thiophosphates SrU(PS4)2, BaU(PS4)2, and SrTh(PS4)2.
Mesbah, Adel; Prakash, Jai; Beard, Jessica C.; Lebègue, Sébastien; Malliakas, Christos D.; Ibers, James A.; Inorganic chemistry 54 (2015) 2970–2975; doi:10.1021/acs.inorgchem.5b00071

data_4342746
_publ_section_title
;
 Syntheses, Crystal Structures, Optical and Theoretical Studies of the
 Actinide Thiophosphates SrU(PS4)2, BaU(PS4)2, and SrTh(PS4)2.
;
_journal_issue                   6
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2970
_journal_page_last               2975
_journal_paper_doi               10.1021/acs.inorgchem.5b00071
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'P2 S8 Sr Th'
_chemical_formula_weight         638.08
_chemical_name_common            SrThP2S8
_space_group_crystal_system      tetragonal
_space_group_IT_number           135
_space_group_name_Hall           '-P 4c 2ab'
_space_group_name_H-M_alt        'P 42/m b c'
_symmetry_space_group_name_Hall  '-P 4c 2ab'
_symmetry_space_group_name_H-M   'P 42/m b c'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.0284(12)
_cell_length_b                   11.0284(12)
_cell_length_c                   9.6725(9)
_cell_measurement_reflns_used    9150
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.00
_cell_measurement_theta_min      3.69
_cell_volume                     1176.4(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2012/1 (Sheldrick, 2012)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_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  0.0233
_diffrn_reflns_av_unetI/netI     0.0069
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            23672
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.036
_diffrn_reflns_theta_min         3.695
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    18.795
_exptl_absorpt_correction_T_max  0.70644
_exptl_absorpt_correction_T_min  0.35247
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'face indexed (SADABS; Sheldrick, 2012/1)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.603
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.111
_exptl_crystal_size_mid          0.043
_exptl_crystal_size_min          0.025
_refine_diff_density_max         0.648
_refine_diff_density_min         -0.618
_refine_diff_density_rms         0.138
_refine_ls_extinction_coef       0.00033(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.472
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     34
_refine_ls_number_reflns         909
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.472
_refine_ls_R_factor_all          0.0130
_refine_ls_R_factor_gt           0.0103
_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^)+(0.0116P)^2^] where P=(1.0000Fo^2^+0.0000Fc^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0258
_refine_ls_wR_factor_ref         0.0277
_reflns_Friedel_coverage         0.000
_reflns_number_gt                829
_reflns_number_total             909
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b00071_si_001.cif
_cod_data_source_block           SrThP2S8
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1176.4(3)
_cod_database_code               4342746
_shelx_estimated_absorpt_t_min   0.229
_shelx_estimated_absorpt_t_max   0.651
_shelxl_version_number           2014/6
_shelx_res_checksum              50933
_shelx_hkl_checksum              57568