Synthesis, structure, and optical properties of CsU2(PO4)3
Oh, George N.; Ringe, Emilie; Van Duyne, Richard P.; Ibers, James A.; Journal of Solid State Chemistry 185 (2012) 124–129; doi:10.1016/j.jssc.2011.10.007

data_1563084
_publ_section_title
;
 Synthesis, structure, and optical properties of CsU2(PO4)3
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              124
_journal_page_last               129
_journal_paper_doi               10.1016/j.jssc.2011.10.007
_journal_volume                  185
_journal_year                    2012
_chemical_formula_sum            'Cs O12 P3 U2'
_chemical_formula_weight         893.88
_chemical_name_systematic
; 
 Cesium diuranium(IV) triphosphate
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 91.240(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.2136(4)
_cell_length_b                   8.6548(3)
_cell_length_c                   15.0161(6)
_cell_measurement_reflns_used    9570
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.515
_cell_measurement_theta_min      2.212
_cell_volume                     1197.13(8)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Crystalmaker (Palmer, 2009)'
_computing_publication_material  'SHELXL (Sheldrick, 2008a)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2008a)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008a)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0222
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2687
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         2.57
_exptl_absorpt_coefficient_mu    30.473
_exptl_absorpt_correction_T_max  0.430474
_exptl_absorpt_correction_T_min  0.307142
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'TWINABS (Sheldrick, 2008b)'
_exptl_crystal_colour            'lavender or teal'
_exptl_crystal_density_diffrn    4.960
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'faceted hemisphere'
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.053
_exptl_crystal_size_min          0.042
_refine_diff_density_max         1.561
_refine_diff_density_min         -1.159
_refine_diff_density_rms         0.241
_refine_ls_extinction_coef       0.00091(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   1.338
_refine_ls_hydrogen_treatment    .
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         2687
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.338
_refine_ls_R_factor_all          0.0214
_refine_ls_R_factor_gt           0.0199
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
calc w=1/[\s^2^(Fo^2^)+(0.0243Fo^2^)^2^]
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0523
_refine_ls_wR_factor_ref         0.0525
_reflns_number_gt                2562
_reflns_number_total             2687
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2012-185-124.cif
_cod_data_source_block           csupo
_cod_original_sg_symbol_H-M      'P 2(1)/n'
_cod_database_code               1563084