Reactivity of Mixed Methyl-Aminobenzyl Guanidinate Lutetium Complex towards iPrN=C=NiPr, CS2 and Ph2PH
Jiang, Wen; Zhang, Lijun; Zhang, Lixin; Dalton Transactions  (2022) –; doi:10.1039/D2DT02008D

data_7710837
_publ_section_title
;
 Reactivity of Mixed Methyl-Aminobenzyl Guanidinate Lutetium Complex
 towards iPrN=C=NiPr, CS2 and Ph2PH
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT02008D
_journal_year                    2022
_chemical_formula_sum            'C63 H91 Lu N8'
_chemical_formula_weight         1135.40
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2022-07-26 deposited with the CCDC.	2022-07-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.630(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.5416(9)
_cell_length_b                   18.5847(9)
_cell_length_c                   36.1653(18)
_cell_measurement_reflns_used    9763
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      56.87
_cell_measurement_theta_min      3.37
_cell_volume                     12058.1(10)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_reflns_av_R_equivalents  0.0638
_diffrn_reflns_av_unetI/netI     0.0440
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            74964
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         56.994
_diffrn_reflns_theta_min         2.978
_exptl_absorpt_coefficient_mu    2.274
_exptl_absorpt_correction_T_max  0.5137
_exptl_absorpt_correction_T_min  0.3685
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_description       block
_exptl_crystal_F_000             4768
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.181
_refine_diff_density_min         -0.424
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     821
_refine_ls_number_reflns         12333
_refine_ls_number_restraints     341
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_gt           0.0550
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1071P)^2^+10.0767P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1629
_refine_ls_wR_factor_ref         0.1733
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9726
_reflns_number_total             12333
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt02008d2.cif
_cod_data_source_block           ga_90918a_a
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7710837
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.788
_shelx_estimated_absorpt_t_max   0.839
_shelx_res_checksum              65471