Novel Lanthanide Amides Incorporating Neutral Pyrrole Ligand in a Constrained Geometry Architecture: Synthesis, Characterization, Reaction, and Catalytic Activity
Wang, Fenhua; Wang, Shaowu; Zhu, Xiancui; Zhou, Shuangliu; Miao, Hui; Gu, Xiaoxia; Wei, Yun; Yuan, Qingbing; Organometallics 32 (2013) 3920–; doi:10.1021/om400409x

data_4081072
_publ_section_title
;
 Novel Lanthanide Amides Incorporating Neutral Pyrrole Ligand in a
 Constrained Geometry Architecture: Synthesis, Characterization, Reaction,
 and Catalytic Activity
;
_journal_issue                   14
_journal_name_full               Organometallics
_journal_page_first              3920
_journal_paper_doi               10.1021/om400409x
_journal_volume                  32
_journal_year                    2013
_chemical_formula_sum            'C42 H51 N6 Nd'
_chemical_formula_weight         784.13
_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                79.498(2)
_cell_angle_beta                 89.236(2)
_cell_angle_gamma                67.474(2)
_cell_formula_units_Z            2
_cell_length_a                   10.4579(18)
_cell_length_b                   11.2161(19)
_cell_length_c                   17.663(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1878.0(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'CCD area detector'
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_av_sigmaI/netI    0.0507
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            15803
_diffrn_reflns_theta_full        27.61
_diffrn_reflns_theta_max         27.61
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    1.420
_exptl_absorpt_correction_T_max  0.8595
_exptl_absorpt_correction_T_min  0.8047
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            pale-blue
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             810
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         3.558
_refine_diff_density_min         -1.475
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     448
_refine_ls_number_reflns         8413
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0733
_refine_ls_R_factor_gt           0.0561
_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^)+(0.1074P)^2^+0.7640P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1471
_refine_ls_wR_factor_ref         0.1617
_reflns_number_gt                6793
_reflns_number_total             8413
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om400409x_si_002.cif
_cod_data_source_block           5
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4081072