Synthesis, Characterization, Selective Catalytic Activity, and Reactivity of Rare Earth Metal Amides with Different Metal−Nitrogen Bonds
Zhu, Xiancui; Fan, Jiaxi; Wu, Yunjun; Wang, Shaowu; Zhang, Lijun; Yang, Gaosheng; Wei, Yun; Yin, Chengwei; Zhu, Hong; Wu, Shihong; Zhang, Hongtao; Organometallics 28 (2009) 3882–; doi:10.1021/om900191j

data_4069438
_publ_section_title
;
 Synthesis, Characterization, Selective Catalytic Activity, and Reactivity
 of Rare Earth Metal Amides with Different Metal&#x2212;Nitrogen Bonds
;
_journal_issue                   13
_journal_name_full               Organometallics
_journal_page_first              3882
_journal_paper_doi               10.1021/om900191j
_journal_volume                  28
_journal_year                    2009
_chemical_formula_sum            'C44 H80 N6 O2 Si8 Sm2'
_chemical_formula_weight         1250.56
_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                113.385(2)
_cell_angle_beta                 95.885(2)
_cell_angle_gamma                104.396(2)
_cell_formula_units_Z            2
_cell_length_a                   11.4255(17)
_cell_length_b                   15.649(2)
_cell_length_c                   19.306(4)
_cell_measurement_temperature    293(2)
_cell_volume                     2989.2(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.959
_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  0.0257
_diffrn_reflns_av_sigmaI/netI    0.0404
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            25484
_diffrn_reflns_theta_full        27.66
_diffrn_reflns_theta_max         27.66
_diffrn_reflns_theta_min         1.44
_exptl_absorpt_coefficient_mu    2.142
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1276
_refine_diff_density_max         2.990
_refine_diff_density_min         -1.384
_refine_diff_density_rms         0.153
_refine_ls_extinction_coef       0.00000(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     580
_refine_ls_number_reflns         13368
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0517
_refine_ls_shift/su_max          2.591
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0235P)^2^+34.4198P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1481
_refine_ls_wR_factor_ref         0.1535
_reflns_number_gt                11037
_reflns_number_total             13368
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om900191j_si_003.cif
_cod_data_source_block           080115a_(9)
_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 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2989.1(9)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4069438