Novel quadridentate salen type triple-decker sandwich ytterbium complexes with near infrared luminescence
Yan, Peng-Fei; Chen, Shuo; Chen, Peng; Zhang, Ju-Wen; Li, Guang-Ming; CrystEngComm 13 (2011) 36–; doi:10.1039/c0ce00553c

data_7205453
_publ_section_title
;
 Novel quadridentate salen type triple-decker sandwich ytterbium
 complexes with near infrared luminescence
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              36
_journal_paper_doi               10.1039/c0ce00553c
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C63 H64 N9 O23 Yb3'
_chemical_formula_weight         1834.35
_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                86.08(3)
_cell_angle_beta                 71.73(3)
_cell_angle_gamma                73.39(3)
_cell_formula_units_Z            2
_cell_length_a                   13.785(3)
_cell_length_b                   15.175(3)
_cell_length_c                   19.161(4)
_cell_measurement_temperature    293(2)
_cell_volume                     3646.4(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_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  0.1814
_diffrn_reflns_av_sigmaI/netI    0.2647
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            35087
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    3.894
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.671
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1798
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.805
_refine_diff_density_min         -1.858
_refine_diff_density_rms         0.238
_refine_ls_extinction_coef       0.0018(2)
_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   0.988
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     884
_refine_ls_number_reflns         16244
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      0.988
_refine_ls_R_factor_all          0.2273
_refine_ls_R_factor_gt           0.0897
_refine_ls_shift/su_max          0.112
_refine_ls_shift/su_mean         0.019
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0973P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1896
_refine_ls_wR_factor_ref         0.2474
_reflns_number_gt                6527
_reflns_number_total             16244
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CE00553C.TXT
_cod_data_source_block           c2
_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_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        3646.4(13)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7205453