Influence of Pyrazolate vs N-Heterocyclic Carbene Ligands on the Slow Magnetic Relaxation of Homoleptic Trischelate Lanthanide(III) and Uranium(III) Complexes.
Meihaus, Katie R.; Minasian, Stefan G.; Lukens, Jr, Wayne W; Kozimor, Stosh A.; Shuh, David K.; Tyliszczak, Tolek; Long, Jeffrey R.; Journal of the American Chemical Society 136 (2014) 6056–6068; doi:10.1021/ja501569t

data_4121648
_publ_section_title
;
 Influence of Pyrazolate vs N-Heterocyclic Carbene Ligands on the Slow
 Magnetic Relaxation of Homoleptic Trischelate Lanthanide(III) and
 Uranium(III) Complexes.
;
_journal_issue                   16
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6056
_journal_page_last               6068
_journal_paper_doi               10.1021/ja501569t
_journal_volume                  136
_journal_year                    2014
_chemical_formula_sum            'C24 H36 B3 N12 U'
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_chemical_name_common            km21
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_symmetry_space_group_name_Hall  '-R 3'
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_cell_angle_beta                 90.00
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_cell_length_b                   16.2056(15)
_cell_length_c                   19.9312(18)
_cell_measurement_reflns_used    9902
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.31
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_computing_cell_refinement       'Bruker APEX2 v. 2009.1'
_computing_data_collection       'Bruker APEX2 v. 2009.1'
_computing_data_reduction        'Bruker APEX2 v. 2009.1'
_computing_molecular_graphics    ORTEP-32
_computing_publication_material  WinGX
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_computing_structure_solution    SIR-2004
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_diffrn_measured_fraction_theta_full 0.961
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_diffrn_measurement_device_type  'Bruker APEX-I CCD'
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_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
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_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            17685
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_diffrn_reflns_theta_max         25.33
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    5.407
_exptl_absorpt_correction_T_max  0.6716
_exptl_absorpt_correction_T_min  0.6139
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            burgundy
_exptl_crystal_density_diffrn    1.677
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2226
_exptl_crystal_size_max          0.10
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_refine_diff_density_max         1.237
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_refine_ls_extinction_method     none
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_refine_ls_number_parameters     129
_refine_ls_number_reflns         1780
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.188
_refine_ls_R_factor_all          0.0248
_refine_ls_R_factor_gt           0.0210
_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^)+(0.0178P)^2^+22.7373P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0513
_refine_ls_wR_factor_ref         0.0531
_reflns_number_gt                1650
_reflns_number_total             1780
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja501569t_si_013.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4121642--4121653.cif.
;
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               4121648