Covalency in Americium(III) Hexachloride.
Cross, Justin N.; Su, Jing; Batista, Enrique R.; Cary, Samantha K.; Evans, William J.; Kozimor, Stosh A.; Mocko, Veronika; Scott, Brian L.; Stein, Benjamin W.; Windorff, Cory J.; Yang, Ping; Journal of the American Chemical Society  (2017) –; doi:10.1021/jacs.7b03755

data_4126219
_publ_section_title
;
 Covalency in Americium(III) Hexachloride.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.7b03755
_journal_year                    2017
_chemical_formula_moiety         (P(C6H5)4)3AmCl6
_chemical_formula_sum            'C72 H59.19 Am Cl6 N0 P3'
_chemical_formula_weight         1472.99
_chemical_name_common            'Americium hexachloride'
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 91.0621(14)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.6209(9)
_cell_length_b                   15.3949(9)
_cell_length_c                   16.1527(9)
_cell_measurement_reflns_used    54994
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.259
_cell_volume                     3883.8(4)
_computing_cell_refinement       'smart saint'
_computing_data_collection       smart
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXP-2014 (Sheldrick, 2014)'
_computing_publication_material  'SHELXCIF-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      297(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Photon 100'
_diffrn_measurement_method       '0.5 wide w/exposures'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0748
_diffrn_reflns_av_unetI/netI     0.0783
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            54994
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         2.259
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.291
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5579
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/4 (Bruker, 2014)'
_exptl_crystal_colour            light-peach
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1466
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.08
_platon_squeeze_details
;
;
_refine_diff_density_max         0.831
_refine_diff_density_min         -2.645
_refine_diff_density_rms         0.183
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.96(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.826
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     760
_refine_ls_number_reflns         17555
_refine_ls_number_restraints     43
_refine_ls_restrained_S_all      0.828
_refine_ls_R_factor_all          0.0643
_refine_ls_R_factor_gt           0.0473
_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^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1193
_refine_ls_wR_factor_ref         0.1297
_reflns_Friedel_coverage         0.929
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.992
_reflns_number_gt                13998
_reflns_number_total             17555
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja7b03755_si_002.cif
_cod_data_source_block           AmCl6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_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               4126219
_shelxl_version_number           2014-3
_shelx_res_checksum              11599
_shelx_hkl_checksum              66667