Departure from a Spherically Symmetric Ground State in a System with a Half-filled Shell: The Case Example of Berkelium(IV) Iodate.
Silver, Mark A.; Cary, Samantha K.; Garza, Alejandro J.; Baumbach, Ryan E.; Arico, Alexandra A.; Galmin, Gregory A.; Chen, Kuan-Wen; Johnson, Jason A.; Wang, Jamie C.; Clark, Ronald J.; Chemey, Alexander; Eaton, Teresa M.; Marsh, Matthew L.; Seidler, Kevin; Galley, Shane S.; van de Burgt, Lambertus; Gray, Ashley L.; Hobart, David E.; Hanson, Kenneth; van Cleve, Shelley M.; Gendron, Frédéric; Autschbach, Jochen; Scuseria, Gustavo E.; Maron, Laurent; Speldrich, Manfred; Kögerler, Paul; Celis-Barros, Cristian; Paéz-Hernandéz, Dayán; Arratia-Perez, Ramiro; Ruf, Michael; Albrecht-Schmitt, Thomas E; Journal of the American Chemical Society  (2017) –; doi:10.1021/jacs.7b05569

data_4126398
_publ_section_title
;
 Departure from a Spherically Symmetric Ground State in a System with a
 Half-filled Shell: The Case Example of Berkelium(IV) Iodate.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.7b05569
_journal_year                    2017
_chemical_formula_moiety         'I2 O6, 4(I O3), 2(Bk)'
_chemical_formula_sum            'Bk2 I6 O18'
_chemical_formula_weight         1547.40
_chemical_melting_point          ?
_chemical_name_common            'Berkelium(III) iodate'
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 96.8723(8)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.7475(4)
_cell_length_b                   5.9029(3)
_cell_length_c                   15.0832(7)
_cell_measurement_reflns_used    2364
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.538
_cell_measurement_theta_min      2.566
_cell_volume                     773.23(6)
_computing_cell_refinement       'smart saint'
_computing_data_collection       smart
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_publication_material  'SHELXCIF-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'BRUKER apex II'
_diffrn_measurement_method       '0.5 wide w/ exposures'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0237
_diffrn_reflns_av_unetI/netI     0.0151
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            13244
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.538
_diffrn_reflns_theta_min         2.566
_diffrn_source                   'Imus microfocused'
_exptl_absorpt_coefficient_mu    22.546
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SHELTXPREP
_exptl_crystal_colour            gold
_exptl_crystal_density_diffrn    6.646
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'Not measured'
_exptl_crystal_description       'truncated, tetragoanl bipyramid'
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   0.7456
_exptl_transmission_factor_min   0.5089
_refine_diff_density_max         2.782
_refine_diff_density_min         -3.213
_refine_diff_density_rms         0.378
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.216
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         2364
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.216
_refine_ls_R_factor_all          0.0310
_refine_ls_R_factor_gt           0.0307
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0229P)^2^+26.4093P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0750
_refine_ls_wR_factor_ref         0.0752
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2352
_reflns_number_total             2364
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja7b05569_si_002.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

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

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_database_code               4126398
_shelxl_version_number           2014-3
_shelx_res_checksum              85685
_shelx_hkl_checksum              54648