Tridentate CCC-Pincer Bis(carbene)-Ligated Rare-Earth Metal Dibromides. Synthesis and Characterization
Lv, Kui; Cui, Dongmei; Organometallics 27 (2008) 5438–; doi:10.1021/om800801k

data_4072365
_publ_section_title
;
 Tridentate CCC-Pincer Bis(carbene)-Ligated Rare-Earth Metal Dibromides.
 Synthesis and Characterization
;
_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              5438
_journal_paper_doi               10.1021/om800801k
_journal_volume                  27
_journal_year                    2008
_chemical_formula_sum            'C44 H41 Br2 N4 O3 Sc'
_chemical_formula_weight         878.59
_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                95.656(2)
_cell_angle_beta                 108.915(2)
_cell_angle_gamma                109.094(2)
_cell_formula_units_Z            2
_cell_length_a                   12.4102(11)
_cell_length_b                   13.6661(13)
_cell_length_c                   15.9836(15)
_cell_measurement_temperature    273(2)
_cell_volume                     2359.0(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_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  0.0364
_diffrn_reflns_av_sigmaI/netI    0.1106
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13304
_diffrn_reflns_theta_full        26.05
_diffrn_reflns_theta_max         26.05
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    1.888
_exptl_absorpt_correction_T_max  0.8192
_exptl_absorpt_correction_T_min  0.6497
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.330
_refine_diff_density_min         -0.693
_refine_diff_density_rms         0.168
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     493
_refine_ls_number_reflns         9105
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.1664
_refine_ls_R_factor_gt           0.0916
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1746P)^2^+4.1402P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2765
_refine_ls_wR_factor_ref         0.3227
_reflns_number_gt                4811
_reflns_number_total             9105
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om800801k_si_001.cif
_cod_data_source_block           complex_1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4072365