Ferrocene-Based Tetradentate Schiff Bases as Supporting Ligands in Uranium Chemistry.
Camp, Clément; Chatelain, Lucile; Mougel, Victor; Pécaut, Jacques; Mazzanti, Marinella; Inorganic chemistry 54 (2015) 5774–5783; doi:10.1021/acs.inorgchem.5b00467

data_4343075
_publ_section_title
;
 Ferrocene-Based Tetradentate Schiff Bases as Supporting Ligands in
 Uranium Chemistry.
;
_journal_issue                   12
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5774
_journal_page_last               5783
_journal_paper_doi               10.1021/acs.inorgchem.5b00467
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C114.5 H160 Fe2 K2 N4 O20 U2'
_chemical_formula_weight         2578.42
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
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_cell_angle_alpha                106.2941(18)
_cell_angle_beta                 106.6784(18)
_cell_angle_gamma                92.5543(19)
_cell_formula_units_Z            2
_cell_length_a                   13.4971(3)
_cell_length_b                   21.8515(5)
_cell_length_c                   22.1835(4)
_cell_measurement_reflns_used    10612
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      32.4415
_cell_measurement_theta_min      3.2259
_cell_volume                     5959.7(2)
_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
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_computing_molecular_graphics
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Mercury 3.1 New software for searching the Cambridge Structural Database 
and visualizing crystal structures (I.J. Bruno, J.C. Cole, P.R. Edgington, 
M. Kessler, C.F. Macrae, P. McCabe, J. Pearson, R. Taylor, 
Acta Cryst., 2002, B58, 389-397)
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_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement
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OLEX2: a complete structure solution, refinement and analysis program 
(O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and 
H. Puschmann. J. Appl. Cryst. 2009, 42, 339-34).
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SUPERFLIP program (Palatinus, L. & Chapuis, G. J. Appl. Cryst., 2007,
 40, 786-790)
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_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 15.9653
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details
;
  1 omega  -49.00   41.00   1.0000  180.0000
omega____ theta____ kappa____ phi______ frames
    -      -27.1239   57.0000   90.0000 90

  2 omega  -97.00   -5.00   1.0000  180.0000
omega____ theta____ kappa____ phi______ frames
    -      -27.1239  -77.0000  120.0000 92

  3 omega  -92.00    0.00   1.0000  180.0000
omega____ theta____ kappa____ phi______ frames
    -      -27.1239  -77.0000 -150.0000 92

  4 omega  -56.00   40.00   1.0000  180.0000
omega____ theta____ kappa____ phi______ frames
    -      -27.1239   77.0000  -30.0000 96

  5 omega -103.00  -76.00   1.0000  180.0000
omega____ theta____ kappa____ phi______ frames
    -      -27.1239 -179.0000  120.0000 27

  6 omega  -98.00   -4.00   1.0000  180.0000
omega____ theta____ kappa____ phi______ frames
    -      -27.1239  -47.0000  -45.0000 94

;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0657
_diffrn_reflns_av_unetI/netI     0.1253
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            72214
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.507
_diffrn_reflns_theta_min         3.232
_exptl_absorpt_coefficient_mu    3.082
_exptl_absorpt_correction_T_max  0.860
_exptl_absorpt_correction_T_min  0.645
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            'translucent dark orange'
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2618
_exptl_crystal_size_max          0.202
_exptl_crystal_size_mid          0.073
_exptl_crystal_size_min          0.060
_refine_diff_density_max         2.019
_refine_diff_density_min         -1.088
_refine_diff_density_rms         0.169
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1338
_refine_ls_number_reflns         35987
_refine_ls_number_restraints     257
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.1234
_refine_ls_R_factor_gt           0.0569
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0503P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1071
_refine_ls_wR_factor_ref         0.1290
_reflns_Friedel_coverage         0.000
_reflns_number_gt                21617
_reflns_number_total             35987
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b00467_si_002.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 4343074--4343078.cif.'
_cod_original_formula_sum        'C114.50 H160 Fe2 K2 N4 O20 U2'
_cod_database_code               4343075
_shelx_estimated_absorpt_t_min   0.575
_shelx_estimated_absorpt_t_max   0.837
_shelxl_version_number           2013-4
_shelx_res_checksum              89224
_shelx_hkl_checksum              89290