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_4301911
_publ_section_title
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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_sum            'C52 H88 Cl2 Fe N16 P4 U2'
_chemical_formula_weight         1664.07
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 97.153(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.816(2)
_cell_length_b                   15.989(3)
_cell_length_c                   16.523(3)
_cell_measurement_reflns_used    632
_cell_measurement_temperature    167(2)
_cell_measurement_theta_max      14.34
_cell_measurement_theta_min      2.29
_cell_volume                     3359.5(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      167(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0808
_diffrn_reflns_av_sigmaI/netI    0.0852
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9569
_diffrn_reflns_theta_full        19.22
_diffrn_reflns_theta_max         19.22
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    5.242
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.575
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            plate
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       green/yellow
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.07
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_refine_diff_density_max         0.561
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_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         2781
_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.0633
_refine_ls_R_factor_gt           0.0394
_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^)+(0.0000P)^2^+2.1299P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0748
_refine_ls_wR_factor_ref         0.0806
_reflns_number_gt                2121
_reflns_number_total             2781
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801303w_si_001_5.cif
_cod_data_source_block           sak25s
_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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        3359.3(11)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4301911