Periodic Trends in Hexanuclear Actinide Clusters
Juan Diwu; Shuao Wang; Thomas E. Albrecht-Schmitt; Inorganic Chemistry 51 (2012) 4088–4093; doi:10.1021/ic2023242

data_4328767
_publ_section_title
;
 Periodic Trends in Hexanuclear Actinide Clusters
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4088
_journal_page_last               4093
_journal_paper_doi               10.1021/ic2023242
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C72 H30 N32.11 Np12 O159 P24 Rb3.89'
_chemical_formula_weight         7808.58
_chemical_name_common            'neptunium 1,2-Phenyldiphosphonate cluster'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           148
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-P 3*'
_symmetry_space_group_name_H-M   'R -3 :R'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                97.14
_cell_angle_beta                 97.14
_cell_angle_gamma                97.14
_cell_formula_units_Z            1
_cell_length_a                   17.1998(7)
_cell_length_b                   17.1998(7)
_cell_length_c                   17.1998(7)
_cell_measurement_reflns_used    7589
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      1.21
_cell_volume                     4958.9(3)
_computing_cell_refinement       'SMART SAINT'
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXP-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELCIF-97 (Sheldrick, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       '0.3 wide w/ exposures'
_diffrn_radiation_monochromator  'Quazar optics'
_diffrn_radiation_source         'Imus microfocused'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_av_sigmaI/netI    0.0322
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            43733
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         1.21
_exptl_absorpt_coefficient_mu    7.500
_exptl_absorpt_correction_T_max  0.928
_exptl_absorpt_correction_T_min  0.364
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   shelxprep
_exptl_crystal_colour            'pale yellow-green'
_exptl_crystal_density_diffrn    2.615
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'hexagon plate'
_exptl_crystal_F_000             3579
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_refine_diff_density_max         4.795
_refine_diff_density_min         -2.471
_refine_diff_density_rms         0.241
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     461
_refine_ls_number_reflns         7589
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0368
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0529P)^2^+65.1458P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1022
_refine_ls_wR_factor_ref         0.1106
_reflns_number_gt                6224
_reflns_number_total             7589
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2023242_si_002_2.cif
_cod_data_source_block           Np6-1
_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 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        4959.1(3)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4328767