3d-Metal Induced Magnetic Ordering on U(IV) Atoms as a Route toward U(IV) Magnetic Materials.
Klepov, Vladislav V.; Pace, Kristen A.; Calder, Stuart; Felder, Justin B.; Loye, Hans-Conrad Zur; Journal of the American Chemical Society 141 (2019) 3838–3842; doi:10.1021/jacs.9b00345

data_4128525
_publ_section_title
;
 3d-Metal Induced Magnetic Ordering on U(IV) Atoms as a Route toward U(IV)
 Magnetic Materials.
;
_journal_issue                   9
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3838
_journal_page_last               3842
_journal_paper_doi               10.1021/jacs.9b00345
_journal_volume                  141
_journal_year                    2019
_chemical_formula_sum            'Cs2 F16 U3 Zn'
_chemical_formula_weight         1349.28
_space_group_crystal_system      hexagonal
_space_group_IT_number           194
_space_group_name_Hall           '-P 6c 2c'
_space_group_name_H-M_alt        'P 63/m m c'
_audit_creation_method           SHELXL-2018/1
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   7.9849(2)
_cell_length_b                   7.9849(2)
_cell_length_c                   12.9721(3)
_cell_measurement_reflns_used    9893
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      33.13
_cell_measurement_theta_min      2.95
_cell_volume                     716.28(3)
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0251
_diffrn_reflns_av_unetI/netI     0.0073
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15252
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.493
_diffrn_reflns_theta_min         4.308
_exptl_absorpt_coefficient_mu    40.639
_exptl_absorpt_correction_T_max  0.1605
_exptl_absorpt_correction_T_min  0.1130
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 Reference: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    6.256
_exptl_crystal_description       block
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.040
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.810
_refine_diff_density_min         -0.946
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       0.00041(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/1 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     29
_refine_ls_number_reflns         350
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0112
_refine_ls_R_factor_gt           0.0112
_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^)+8.8318P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0251
_refine_ls_wR_factor_ref         0.0251
_reflns_Friedel_coverage         0.000
_reflns_number_gt                350
_reflns_number_total             350
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja9b00345_si_002.cif
_cod_data_source_block           1
_cod_original_cell_volume        716.27(4)
_cod_database_code               4128525
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_min   0.293
_shelx_estimated_absorpt_t_max   0.497
_shelx_res_checksum              28348
_shelx_hkl_checksum              79630