Scandium complexes containing β-diketiminato ligands with pendant phosphanyl groups: competition between Sc/γ-C [4 + 2] cycloaddition and Sc/P frustrated Lewis pair reactions.
Yao, Tu; Xu, Pengfei; Xu, Xin; Dalton transactions (Cambridge, England : 2003) 48 (2019) 7743–7754; doi:10.1039/c9dt01035a

data_7049936
_publ_section_title
;
 Scandium complexes containing \b-diketiminato ligands with pendant
 phosphanyl groups: competition between Sc/\g-C [4 + 2] cycloaddition and
 Sc/P frustrated Lewis pair reactions.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7743
_journal_page_last               7754
_journal_paper_doi               10.1039/c9dt01035a
_journal_volume                  48
_journal_year                    2019
_chemical_formula_sum            'C53 H79 N2 O P Sc Si'
_chemical_formula_weight         864.20
_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'
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_audit_creation_method           SHELXL-2013
_audit_update_record
;
2019-03-07 deposited with the CCDC.    2019-05-01 downloaded from the CCDC.
;
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_cell_measurement_temperature    293(2)
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_cell_volume                     2555.4(3)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.863
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_unetI/netI     0.1631
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.863
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
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_diffrn_reflns_number            28994
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.863
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_diffrn_reflns_theta_max         30.295
_diffrn_reflns_theta_min         2.817
_exptl_absorpt_coefficient_mu    0.236
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85956
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.123
_exptl_crystal_density_meas      1.123
_exptl_crystal_description       block
_exptl_crystal_F_000             938
_refine_diff_density_max         0.792
_refine_diff_density_min         -0.408
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     534
_refine_ls_number_reflns         13310
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.1982
_refine_ls_R_factor_gt           0.0839
_refine_ls_shift/su_max          0.034
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0517P)^2^+0.9532P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1408
_refine_ls_wR_factor_ref         0.1969
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5919
_reflns_number_total             13310
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt01035a2.cif
_cod_data_source_block           g181125c
_cod_depositor_comments
'Adding full bibliography for 7049936--7049940.cif.'
_cod_database_code               7049936
_shelxl_version_number           2013-2
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