First neodymium(iii) alkyl-carbene complex based on bis(iminophosphoranyl) ligands
Buchard, Antoine; Auffrant, Audrey; Ricard, Louis; Le Goff, Xavier F.; Platel, Rachel H.; Williams, Charlotte K.; Le Floch, Pascal; Dalton Transactions  (2009) 10219–10222; doi:10.1039/b918971h

data_7002856
_publ_section_title
;
 First neodymium(iii) alkyl-carbene complex based on
 bis(iminophosphoranyl) ligands
;
_journal_issue                   46
_journal_name_full               'Dalton Transactions'
_journal_page_first              10219
_journal_page_last               10222
_journal_paper_doi               10.1039/b918971h
_journal_year                    2009
_chemical_formula_moiety         'C62 H69 N4 Nd P4, 2(C4 H8 O)'
_chemical_formula_sum            'C70 H85 N4 Nd O2 P4'
_chemical_formula_weight         1282.54
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_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                73.795(1)
_cell_angle_beta                 86.604(1)
_cell_angle_gamma                72.637(1)
_cell_formula_units_Z            2
_cell_length_a                   12.524(1)
_cell_length_b                   13.757(1)
_cell_length_c                   20.423(1)
_cell_measurement_reflns_used    10573
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      30.034
_cell_measurement_theta_min      0.998
_cell_volume                     3223.9(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(1)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0393
_diffrn_reflns_av_sigmaI/netI    0.0851
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            36217
_diffrn_reflns_theta_full        28.70
_diffrn_reflns_theta_max         28.70
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    0.952
_exptl_absorpt_correction_T_max  0.9451
_exptl_absorpt_correction_T_min  0.7633
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'Pale Blue'
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1338
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.635
_refine_diff_density_min         -0.727
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     648
_refine_ls_number_reflns         16535
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0447
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0665P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1270
_refine_ls_wR_factor_ref         0.1330
_reflns_number_gt                11918
_reflns_number_total             16535
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b918971h.txt
_cod_data_source_block           ab1022
_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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P-1 '
_cod_database_code               7002856