A delocalized arene-bridged diuranium single-molecule magnet.
Mills, David P.; Moro, Fabrizio; McMaster, Jonathan; van Slageren, Joris; Lewis, William; Blake, Alexander J.; Liddle, Stephen T.; Nature chemistry 3 (2011) 454–460; doi:10.1038/nchem.1028

data_1507933
_publ_section_title
;
 A delocalized arene-bridged diuranium single-molecule magnet.
;
_journal_issue                   6
_journal_name_full               'Nature chemistry'
_journal_page_first              454
_journal_page_last               460
_journal_paper_doi               10.1038/nchem.1028
_journal_volume                  3
_journal_year                    2011
_chemical_formula_moiety         'C62 H76 I4 N4 P4 Si4 U2, 3 C7 H8'
_chemical_formula_sum            'C83 H100 I4 N4 P4 Si4 U2'
_chemical_formula_weight         2373.57
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   'geom, Me from difmap'
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           'enCIFer editing of SHELXL-97 created file'
_cell_angle_alpha                90.00
_cell_angle_beta                 121.351(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   35.693(7)
_cell_length_b                   12.776(2)
_cell_length_c                   21.448(4)
_cell_measurement_reflns_used    3268
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      26.82
_cell_measurement_theta_min      2.24
_cell_volume                     8353(3)
_computing_cell_refinement       'Bruker SAINT version 6.36A (Bruker, 2002)'
_computing_data_collection       'Bruker SMART version 5.625 (Bruker, 2001)'
_computing_data_reduction        'Bruker SAINT; SHELXTL (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'enCIFer(Allen et al.,2004);PLATON(Spek,2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0566
_diffrn_reflns_av_sigmaI/netI    0.0718
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            20639
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.22
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.531
_exptl_absorpt_correction_T_max  0.431
_exptl_absorpt_correction_T_min  0.290
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2007/2'
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    1.887
_exptl_crystal_description       TABLET
_exptl_crystal_F_000             4552
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_platon_squeeze_details
;
;
_refine_diff_density_max         7.512
_refine_diff_density_min         -2.389
_refine_diff_density_rms         0.339
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     367
_refine_ls_number_reflns         7346
_refine_ls_number_restraints     120
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.1121
_refine_ls_R_factor_gt           0.0915
_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^)+(0.1450P)^2^+455.0115P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2588
_refine_ls_wR_factor_ref         0.2702
_reflns_number_gt                5295
_reflns_number_total             7346
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            nchem.1028-s5.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               1507933
_nottingham_internal_coll_name   UDPMLO
_nottingham_internal_coll_number 9211
_nottingham_internal_coll_client DPM/STL
_nottingham_internal_coll_type   hemisphere
_nottingham_internal_coll_frame_time '10 s'
_nottingham_internal_coll_frame_width '0.3 degrees'
_nottingham_internal_coll_frame_method \w
_nottingham_internal_coll_user   DPM
_nottingham_internal_coll_date   25/03/10
_nottingham_internal_process_user WL
_nottingham_internal_process_date 25/03/2010
_nottingham_internal_solution_user WL/DPM/STL
_nottingham_internal_solution_date 29/3/2010
_nottingham_internal_refinement_user WL/DPM/STL
_nottingham_internal_refinement_date 10/8/2010
_nottingham_internal_validation_user WL
_nottingham_internal_validation_date 10/8/2010
_nottingham_internal_archive_date 10/8/2010