Slow Magnetic Relaxation in Uranium(III) and Neodymium(III) Cyclooctatetraenyl Complexes
Le Roy, Jennifer J.; Gorelsky, Serge I.; Korobkov, Ilia; Murugesu, Muralee; Organometallics 34 (2015) 1415–; doi:10.1021/om501214c

data_4085665
_publ_section_title
;
 Slow Magnetic Relaxation in Uranium(III) and Neodymium(III)
 Cyclooctatetraenyl Complexes
;
_journal_issue                   8
_journal_name_full               Organometallics
_journal_page_first              1415
_journal_paper_doi               10.1021/om501214c
_journal_volume                  34
_journal_year                    2015
_chemical_formula_sum            'C31.5 H52 Si4 U'
_chemical_formula_weight         781.12
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_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
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_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
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_cell_angle_gamma                90.00
_cell_formula_units_Z            4
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_cell_length_b                   10.5392(2)
_cell_length_c                   18.3902(3)
_cell_measurement_reflns_used    9967
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      30.42
_cell_measurement_theta_min      2.40
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_computing_cell_refinement       'APEX II, Bruker (2009)'
_computing_data_collection       'APEX II, Bruker (2009)'
_computing_data_reduction        'XPREP, Bruker (2009)'
_computing_molecular_graphics    'SHELXTL, Bruker (2004)'
_computing_publication_material  'SHELXTL, Bruker (2004)'
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_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
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_diffrn_reflns_av_R_equivalents  0.0326
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_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
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_diffrn_reflns_theta_full        30.57
_diffrn_reflns_theta_max         30.57
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    4.675
_exptl_absorpt_correction_T_max  0.8351
_exptl_absorpt_correction_T_min  0.4752
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker (2003)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1556
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_refine_ls_extinction_method     none
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_refine_ls_number_parameters     349
_refine_ls_number_reflns         10875
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_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0611
_refine_ls_R_factor_gt           0.0366
_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^)+(0.0267P)^2^+3.6736P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0634
_refine_ls_wR_factor_ref         0.0701
_reflns_number_gt                8352
_reflns_number_total             10875
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            U(IV)COT2.cif
_cod_data_source_block           mm219a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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.

'_exptl_crystal_density_meas' value 'n/a' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 

 Adding full bibliography for 4085664--4085666.cif.
;
_cod_original_cell_volume        3588.01(11)
_cod_original_sg_symbol_H-M      P2/c
_cod_original_formula_sum        'C31.50 H52 Si4 U'
_cod_database_code               4085665