Homo- and heteroleptic alkoxycarbene f-element complexes and their reactivity towards acidic N-H and C-H bonds.
Arnold, Polly L.; Cadenbach, Thomas; Marr, Isobel H.; Fyfe, Andrew A.; Bell, Nicola L.; Bellabarba, Ronan; Tooze, Robert P.; Love, Jason B.; Dalton transactions (Cambridge, England : 2003) 43 (2014) 14346–14358; doi:10.1039/c4dt01442a

data_7031316
_publ_section_title
;
 Homo- and heteroleptic alkoxycarbene f-element complexes and their
 reactivity towards acidic N-H and C-H bonds.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14346
_journal_page_last               14358
_journal_paper_doi               10.1039/c4dt01442a
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C30 H51 N6 O3 Sc, C4 H5 N'
_chemical_formula_sum            'C34 H56 N7 O3 Sc'
_chemical_formula_weight         655.82
_chemical_name_systematic
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 ?
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_cell_measurement_theta_min      3.4870
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_molecular_graphics    ortep
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_computing_structure_solution    SIR-92
_diffrn_ambient_temperature      170(2)
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_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
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_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_h_min       -13
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_diffrn_reflns_number            34913
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
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_exptl_absorpt_coefficient_mu    0.236
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_exptl_absorpt_process_details
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.156
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             708
_exptl_crystal_size_max          0.7747
_exptl_crystal_size_mid          0.6363
_exptl_crystal_size_min          0.4615
_refine_diff_density_max         0.238
_refine_diff_density_min         -0.334
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     418
_refine_ls_number_reflns         8626
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0383
_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^)+(0.0396P)^2^+0.6691P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0900
_refine_ls_wR_factor_ref         0.0973
_reflns_number_gt                7093
_reflns_number_total             8626
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c4dt01442a2.cif
_cod_data_source_block           7
_cod_depositor_comments
'Adding full bibliography for 7031309--7031319.cif.'
_cod_original_cell_volume        1884.15(9)
_cod_database_code               7031316