Iminophosphorane Neodymium(III) Complexes As Efficient Initiators for Lactide Polymerization
Buchard, Antoine; Platel, Rachel H.; Auffrant, Audrey; Le Goff, Xavier F.; Le Floch, Pascal; Williams, Charlotte K.; Organometallics 29 (2010) 2892–; doi:10.1021/om1001233

data_4065783
_publ_section_title
;
 Iminophosphorane Neodymium(III) Complexes As Efficient Initiators for
 Lactide Polymerization
;
_journal_issue                   13
_journal_name_full               Organometallics
_journal_page_first              2892
_journal_paper_doi               10.1021/om1001233
_journal_volume                  29
_journal_year                    2010
_chemical_formula_moiety         'C62H70IN4NdP4, 3(C4H8O) '
_chemical_formula_sum            'C74 H94 I N4 Nd O3 P4'
_chemical_formula_weight         1482.55
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.7620(10)
_cell_angle_beta                 104.8060(10)
_cell_angle_gamma                114.3410(10)
_cell_formula_units_Z            1
_cell_length_a                   12.3290(10)
_cell_length_b                   12.6670(10)
_cell_length_c                   13.1490(10)
_cell_measurement_reflns_used    5671
_cell_measurement_temperature    150.0(1)
_cell_measurement_theta_max      30.034
_cell_measurement_theta_min      0.998
_cell_volume                     1729.7(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150.0(1)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0212
_diffrn_reflns_av_sigmaI/netI    0.0658
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19404
_diffrn_reflns_theta_full        30.07
_diffrn_reflns_theta_max         30.07
_diffrn_reflns_theta_min         3.42
_exptl_absorpt_coefficient_mu    1.339
_exptl_absorpt_correction_T_max  0.8347
_exptl_absorpt_correction_T_min  0.7756
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             763
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.412
_refine_diff_density_min         -0.782
_refine_diff_density_rms         0.090
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.000(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     657
_refine_ls_number_reflns         14076
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.986
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0315
_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^)+(0.0238P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0716
_refine_ls_wR_factor_ref         0.0732
_reflns_number_gt                12469
_reflns_number_total             14076
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om1001233_si_002.cif
_cod_data_source_block           ab190
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P1     '
_cod_database_code               4065783