Anomalous one-electron processes in the chemistry of uranium nitrogen multiple bonds.
Mullane, Kimberly C.; Lewis, Andrew J.; Yin, Haolin; Carroll, Patrick J.; Schelter, Eric J.; Inorganic chemistry 53 (2014) 9129–9139; doi:10.1021/ic501149u

data_4340673
_publ_section_title
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 Anomalous one-electron processes in the chemistry of uranium nitrogen
 multiple bonds.
;
_journal_issue                   17
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9129
_journal_page_last               9139
_journal_paper_doi               10.1021/ic501149u
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'C97 H174 N8 O2 P2 Si14 U2'
_chemical_formula_weight         2415.70
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_cell_angle_beta                 86.592(2)
_cell_angle_gamma                76.213(2)
_cell_formula_units_Z            1
_cell_length_a                   12.3541(6)
_cell_length_b                   15.0685(7)
_cell_length_c                   17.6012(9)
_cell_measurement_temperature    100(1)
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_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(1)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device       'CCD Area Detector'
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
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_diffrn_reflns_number            70063
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_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    2.921
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5700
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2007)'
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1238
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.03
_refine_diff_density_max         3.637
_refine_diff_density_min         -2.272
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_parameters     581
_refine_ls_number_reflns         13566
_refine_ls_number_restraints     422
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0318
_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^)+(0.0333P)^2^+10.7500P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0776
_refine_ls_wR_factor_ref         0.0808
_reflns_number_gt                12692
_reflns_number_total             13566
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic501149u_si_002.cif
_cod_data_source_block           2-O
_cod_depositor_comments
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The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 

 Adding full bibliography for 4340671--4340680.cif.
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_cod_original_sg_symbol_H-M      'P -1       '
_cod_database_code               4340673