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_7049937
_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_moiety         'C57 H78 N2 O P Sc Si'
_chemical_formula_sum            'C57 H78 N2 O P Sc Si'
_chemical_formula_weight         911.23
_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
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2019-03-07 deposited with the CCDC.    2019-05-01 downloaded from the CCDC.
;
_cell_angle_alpha                97.121(4)
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_cell_measurement_temperature    223.00(10)
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_cell_volume                     2736.8(3)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
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_diffrn_measured_fraction_theta_full 0.998
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_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
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_diffrn_reflns_av_unetI/netI     0.1159
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.857
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_diffrn_reflns_limit_h_min       -16
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_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
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_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.857
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_diffrn_reflns_theta_max         30.463
_diffrn_reflns_theta_min         2.894
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_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81247
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'clear dark colourless'
_exptl_crystal_density_diffrn    1.106
_exptl_crystal_density_meas      1.106
_exptl_crystal_description       plate
_exptl_crystal_F_000             984
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_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.1000
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_refine_diff_density_min         -0.374
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         16647
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.1744
_refine_ls_R_factor_gt           0.0733
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0540P)^2^+0.7652P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1347
_refine_ls_wR_factor_ref         0.1873
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6620
_reflns_number_total             16647
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt01035a2.cif
_cod_data_source_block           g181121f
_cod_depositor_comments
'Adding full bibliography for 7049936--7049940.cif.'
_cod_database_code               7049937
_shelxl_version_number           2013-2
_shelx_res_checksum              81357