Heterobimetallic Samarium(III) and Titanium(IV) Complexes with Bifunctional Catalytic Properties
Zhou, Fengying; Lin, Miaoshui; Li, Lei; Zhang, Xueqing; Chen, Zhou; Li, Yahong; Zhao, Yang; Wu, Jin; Qian, Guimin; Hu, Bin; Li, Wu; Organometallics 30 (2011) 1283–; doi:10.1021/om1010935

data_4064034
_publ_section_title
;
 Heterobimetallic Samarium(III) and Titanium(IV) Complexes with
 Bifunctional Catalytic Properties
;
_journal_issue                   6
_journal_name_full               Organometallics
_journal_page_first              1283
_journal_paper_doi               10.1021/om1010935
_journal_volume                  30
_journal_year                    2011
_chemical_formula_moiety         ' C36 H53 N12 O Sm Ti, 0.8(C4 O)'
_chemical_formula_sum            'C39.2 H53 N12 O1.8 Sm Ti'
_chemical_formula_weight         919.37
_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                102.19(3)
_cell_angle_beta                 101.24(3)
_cell_angle_gamma                95.28(3)
_cell_formula_units_Z            2
_cell_length_a                   10.580(2)
_cell_length_b                   13.715(3)
_cell_length_c                   15.855(3)
_cell_measurement_temperature    173(2)
_cell_volume                     2184.2(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0522
_diffrn_reflns_av_sigmaI/netI    0.0807
_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       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11119
_diffrn_reflns_theta_full        20.60
_diffrn_reflns_theta_max         20.60
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    1.560
_exptl_absorpt_correction_T_max  0.883
_exptl_absorpt_correction_T_min  0.741
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             941
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.594
_refine_diff_density_min         -0.953
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     513
_refine_ls_number_reflns         4402
_refine_ls_number_restraints     41
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0699
_refine_ls_R_factor_gt           0.0515
_refine_ls_shift/su_max          0.059
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0594P)^2^+10.9956P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1230
_refine_ls_wR_factor_ref         0.1332
_reflns_number_gt                3539
_reflns_number_total             4402
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om1010935_si_003.cif
_cod_data_source_block           t
_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        2184.2(8)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C39.20 H53 N12 O1.80 Sm Ti'
_cod_database_code               4064034