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_7710835
_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            'C109.25 H114.25 Lu2 N6'
_chemical_formula_weight         1861.25
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2022-01-10 deposited with the CCDC.	2022-07-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.391(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   34.1224(14)
_cell_length_b                   12.8198(5)
_cell_length_c                   23.4595(10)
_cell_measurement_reflns_used    9989
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      56.11
_cell_measurement_theta_min      3.28
_cell_volume                     9738.0(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.992
_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  0.1127
_diffrn_reflns_av_unetI/netI     0.0749
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            114001
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         55.254
_diffrn_reflns_theta_min         3.279
_exptl_absorpt_coefficient_mu    2.729
_exptl_absorpt_correction_T_max  0.117
_exptl_absorpt_correction_T_min  0.038
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_description       block
_exptl_crystal_F_000             3815
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.826
_refine_diff_density_min         -0.464
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       0.00059(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1142
_refine_ls_number_reflns         18621
_refine_ls_number_restraints     572
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0868
_refine_ls_R_factor_gt           0.0506
_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^)+(0.0630P)^2^+6.8609P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1251
_refine_ls_wR_factor_ref         0.1420
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12281
_reflns_number_total             18621
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt02008d2.cif
_cod_data_source_block           platon_sq_CCDC1
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7710835
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.876
_shelx_estimated_absorpt_t_max   0.899
_shelx_res_checksum              59309
_shelx_fab_checksum              6906