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_4342745
_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            'Ba P2 S8 U'
_chemical_formula_weight         693.79
_chemical_name_common            BaUP2S8
_chemical_name_systematic
;
 ?
;
_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-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.1405(4)
_cell_length_b                   11.1405(4)
_cell_length_c                   9.6604(5)
_cell_measurement_reflns_used    1622
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      64.46
_cell_measurement_theta_min      5.62
_cell_volume                     1198.96(9)
_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 0.930
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_av_unetI/netI     0.0162
_diffrn_reflns_Laue_measured_fraction_full 0.930
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6173
_diffrn_reflns_point_group_measured_fraction_full 0.930
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         64.865
_diffrn_reflns_theta_min         5.616
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    78.241
_exptl_absorpt_correction_T_max  0.42975
_exptl_absorpt_correction_T_min  0.05576
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'face indexed (SADABS; Sheldrick, 2012/1)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    3.844
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.154
_exptl_crystal_size_mid          0.023
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.394
_refine_diff_density_min         -1.652
_refine_diff_density_rms         0.220
_refine_ls_extinction_coef       0.00015(2)
_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   1.058
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     34
_refine_ls_number_reflns         542
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0262
_refine_ls_R_factor_gt           0.0235
_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^)+(0.0437P)^2^]
 where P=(1.0000Fo^2^+0.0000Fc^2^)
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0607
_refine_ls_wR_factor_ref         0.0625
_reflns_Friedel_coverage         0.000
_reflns_number_gt                487
_reflns_number_total             542
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b00071_si_001.cif
_cod_data_source_block           BaUP2S8
_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        1198.96(11)
_cod_database_code               4342745
_shelx_estimated_absorpt_t_min   0.029
_shelx_estimated_absorpt_t_max   0.304
_shelxl_version_number           2013-2
_shelx_res_checksum              58581
_shelx_hkl_checksum              17723