Synthesis, Structural Characterization, and Reactivity of Lanthanide Complexes Containing a New Methylene-Bridged Indenyl−Pyrrolyl Dianionic Ligand
Pi, Chengfu; Zhang, Zhengxing; Liu, Ruiting; Weng, Linhong; Chen, Zhenxia; Zhou, Xigeng; Organometallics 25 (2006) 5165–; doi:10.1021/om060610t

data_4074393
_publ_section_title
;
 Synthesis, Structural Characterization, and Reactivity of Lanthanide
 Complexes Containing a New Methylene-Bridged Indenyl&#x2212;Pyrrolyl
 Dianionic Ligand
;
_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              5165
_journal_paper_doi               10.1021/om060610t
_journal_volume                  25
_journal_year                    2006
_chemical_formula_sum            'C68 H90 N6 Sm2'
_chemical_formula_weight         1292.16
_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                100.531(5)
_cell_angle_beta                 92.436(5)
_cell_angle_gamma                90.513(5)
_cell_formula_units_Z            1
_cell_length_a                   9.215(2)
_cell_length_b                   11.225(3)
_cell_length_c                   15.391(4)
_cell_measurement_reflns_used    676
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14.479
_cell_measurement_theta_min      2.538
_cell_volume                     1563.6(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0631
_diffrn_reflns_av_sigmaI/netI    0.1547
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6627
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.85
_diffrn_standards_decay_%        5.36
_exptl_absorpt_coefficient_mu    1.903
_exptl_absorpt_correction_T_max  0.9108
_exptl_absorpt_correction_T_min  0.8325
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.801
_refine_diff_density_min         -0.782
_refine_diff_density_rms         0.172
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         5441
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.1257
_refine_ls_R_factor_gt           0.0742
_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^)+(0.0616P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1427
_refine_ls_wR_factor_ref         0.1649
_reflns_number_gt                3562
_reflns_number_total             5441
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om060610tsi20060706_023426.cif
_cod_data_source_block           f41215b
_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_cell_volume        1563.5(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4074393