Simple entry into N-tert-butyl-iminophosphonamide rare-earth metal alkyl and chlorido complexes.
Rufanov, Konstantin A.; Pruß, Noa K; Sundermeyer, Jörg; Dalton transactions (Cambridge, England : 2003) 45 (2016) 1525–1538; doi:10.1039/c5dt03721b

data_7037455
_publ_section_title
;
 Simple entry into N-tert-butyl-iminophosphonamide rare-earth metal alkyl
 and chlorido complexes.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1525
_journal_page_last               1538
_journal_paper_doi               10.1039/c5dt03721b
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C44 H67 N4 Nd1 P2 Si1'
_chemical_formula_sum            'C44 H67 N4 Nd P2 Si'
_chemical_formula_weight         886.29
_chemical_name_systematic
;
 bis(tert-butyl(N-(tert-butyl)-P,P-diphenylphosphorimidoyl)amino)((trimethylsilyl)methyl)neodymium
;
_chemical_properties_physical
'Air-sensitive, Moisture-sensitive, Heat-sensitive, Oxygen-sensitive'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-07-23 deposited with the CCDC.
2015-11-24 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 92.751(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.4969(14)
_cell_length_b                   10.7302(5)
_cell_length_c                   23.1856(16)
_cell_measurement_reflns_used    8416
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.16
_cell_measurement_theta_min      1.445
_cell_volume                     4596.5(5)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.880
_diffrn_measured_fraction_theta_max 0.880
_diffrn_measurement_device_type  IPDS-2T
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_av_sigmaI/netI    0.0485
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            14843
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.44
_exptl_absorpt_coefficient_mu    1.258
_exptl_absorpt_correction_T_max  0.9061
_exptl_absorpt_correction_T_min  0.8535
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 ?
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1852
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.812
_refine_diff_density_min         -0.850
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.960
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     484
_refine_ls_number_reflns         7138
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.960
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0340
_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^)+(0.0576P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0838
_refine_ls_wR_factor_ref         0.0856
_reflns_number_gt                5803
_reflns_number_total             7138
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt03721b1.cif
_cod_data_source_block           kh118
_cod_depositor_comments
'Adding full bibliography for 7037450--7037455.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7037455