Mild hydrothermal crystal growth of new uranium(IV) fluorides, Na3.13Mg1.43U6F30 and Na2.50Mn1.75U6F30: Structures, optical and magnetic properties
Yeon, Jeongho; Smith, Mark D.; Tapp, Joshua; Möller, Angela; zur Loye, Hans-Conrad; Journal of Solid State Chemistry 236 (2016) 83–88; doi:10.1016/j.jssc.2015.04.036

data_1561571
_publ_section_title
;
 Mild hydrothermal crystal growth of new uranium(IV) fluorides,
 Na3.13Mg1.43U6F30 and Na2.50Mn1.75U6F30: Structures, optical and magnetic
 properties
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              83
_journal_page_last               88
_journal_paper_doi               10.1016/j.jssc.2015.04.036
_journal_volume                  236
_journal_year                    2016
_chemical_formula_moiety         'F30 Mn1.75 Na2.50 U6'
_chemical_formula_sum            'F30 Mn1.75 Na2.5 U6'
_chemical_formula_weight         2151.69
_space_group_crystal_system      trigonal
_space_group_IT_number           165
_space_group_name_Hall           '-P 3 2"c'
_space_group_name_H-M_alt        'P -3 c 1'
_atom_sites_solution_hydrogens   .
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   9.8578(3)
_cell_length_b                   9.8578(3)
_cell_length_c                   13.1920(8)
_cell_measurement_reflns_used    6291
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      36.040
_cell_measurement_theta_min      2.385
_cell_volume                     1110.20(8)
_computing_cell_refinement       'SAINT-Plus Version 6.45 (Bruker, 2001)'
_computing_data_collection       'SMART Version 5.631 (Bruker, 2001)'
_computing_data_reduction        'SAINT-Plus Version 6.45 (Bruker, 2001)'
_computing_molecular_graphics    various
_computing_publication_material  various
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX CCD diffractometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_av_unetI/netI     0.0247
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            27279
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.296
_diffrn_reflns_theta_min         2.386
_exptl_absorpt_coefficient_mu    44.841
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4633
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS Version 2.05 (Bruker, 2001)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    6.437
_exptl_crystal_description       polyhedron
_exptl_crystal_F_000             1786
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.050
_refine_diff_density_max         3.702
_refine_diff_density_min         -2.267
_refine_diff_density_rms         0.442
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.190
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     67
_refine_ls_number_reflns         1797
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.190
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0307
_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^)+(0.0339P)^2^+6.0305P] 
 where P=(Fo^2^+2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0687
_refine_ls_wR_factor_ref         0.0703
_reflns_number_gt                1641
_reflns_number_total             1797
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            JSSC-2016-236-83.cif
_cod_data_source_block           Na2.5Mn1.75U6F30
_cod_original_cell_volume        1110.20(10)
_cod_original_formula_sum        'F30 Mn1.75 Na2.50 U6'
_cod_database_code               1561571
_shelx_estimated_absorpt_t_min   0.174
_shelx_estimated_absorpt_t_max   0.213