Monoporphyrinate ytterbium(iii) complexes with new ancillary ligands: synthesis, structural analysis and photophysical investigation
He, Hongshan; May, P. Stanley; Galipeau, David; Dalton Transactions  (2009) 4766–4771; doi:10.1039/b822364e

data_7003008
_publ_section_title
;
 Monoporphyrinate ytterbium(iii) complexes with new ancillary ligands:
 synthesis, structural analysis and photophysical investigation
;
_journal_issue                   24
_journal_name_full               'Dalton Transactions'
_journal_page_first              4766
_journal_page_last               4771
_journal_paper_doi               10.1039/b822364e
_journal_year                    2009
_chemical_formula_sum            'C53 H36 N5 O2 Yb'
_chemical_formula_weight         947.91
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 119.31(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.715(3)
_cell_length_b                   22.470(5)
_cell_length_c                   14.759(3)
_cell_measurement_reflns_used    22800
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.77
_cell_measurement_theta_min      1.82
_cell_volume                     4255(2)
_computing_cell_refinement       Smart
_computing_data_collection       'Smart (Bruker, 1998)'
_computing_data_reduction        'Saintplus (Bruker, 1998)'
_computing_molecular_graphics    'Ortep3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGx publication Routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker 1K CCD Diffractometer'
_diffrn_measurement_method       '\f and \w 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  0.1027
_diffrn_reflns_av_sigmaI/netI    0.0801
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            35230
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    2.246
_exptl_absorpt_correction_T_max  0.8066
_exptl_absorpt_correction_T_min  0.5522
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1997)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1900
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.149
_refine_diff_density_min         -3.008
_refine_diff_density_rms         0.189
_refine_ls_extinction_coef       0.00158(13)
_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   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     551
_refine_ls_number_reflns         7825
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.1710
_refine_ls_R_factor_gt           0.0998
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+123.7712P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1877
_refine_ls_wR_factor_ref         0.2314
_reflns_number_gt                4799
_reflns_number_total             7825
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b822364e.txt
_cod_data_source_block           p21c
_cod_original_cell_volume        4255.6(15)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7003008