Magnetic Exchange Coupling in Actinide-Containing Molecules
Jeffrey D. Rinehart; T. David Harris; Stosh A. Kozimor; Bart M. Bartlett; Jeffrey R. Long; Inorganic Chemistry 48 (2009) 3382–3395; doi:10.1021/ic801303w

data_4301908
_publ_section_title
;
Magnetic Exchange Coupling in Actinide-Containing Molecules
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3382
_journal_page_last               3395
_journal_paper_doi               10.1021/ic801303w
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C28 H20 F24 N8 O2 U'
_chemical_formula_sum            'C28 H20 F24 N8 O2 U'
_chemical_formula_weight         1194.50
_space_group_IT_number           15
_symmetry_cell_setting           'c-centered monoclinic'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.899(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.743(6)
_cell_length_b                   16.736(8)
_cell_length_c                   17.799(9)
_cell_measurement_reflns_used    2570
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      22.89
_cell_measurement_theta_min      3.34
_cell_volume                     3795(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      138(2)
_diffrn_measured_fraction_theta_full 0.935
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       \w/2\q-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_av_sigmaI/netI    0.0608
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            9867
_diffrn_reflns_theta_full        26.36
_diffrn_reflns_theta_max         26.36
_diffrn_reflns_theta_min         3.34
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.436
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.716
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.090
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             2272
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_refine_diff_density_max         2.373
_refine_diff_density_min         -0.936
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.953
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         3622
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.953
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0342
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0396P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0664
_refine_ls_wR_factor_ref         0.0716
_reflns_number_gt                2941
_reflns_number_total             3622
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801303w_si_001_1.cif
_cod_data_source_block           jdr26a
_cod_depositor_comments
;

2021-11-22
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_cell_volume        3796(3)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_moiety     'C56 H40 F48 N16 O4 U2'
_cod_original_formula_sum        'C56 H40 F48 N16 O4 U2'
_cod_original_formula_units_Z    2
_cod_original_formula_weight     2389.01
_cod_database_code               4301908