Effects of Peripheral Substitutions on the Singlet Oxygen Quantum Yields of Monophthalocyaninato Ytterbium(III) Complexes
Zhang, Quanquan; Cheng, Guoe; Ke, Hanzhong; Zhu, Xunjin; Zhu, Nianyong; Wong, Wai-Yeung (Raymond); Wong, Wai-Kwok Rick; RSC Adv.  (2015) –; doi:10.1039/C5RA02569A

data_7219631
_publ_section_title
;
 Effects of Peripheral Substitutions on the Singlet Oxygen Quantum Yields
 of Monophthalocyaninato Ytterbium(III) Complexes
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA02569A
_journal_year                    2015
_chemical_formula_moiety         'C155 H199 Co N8 O17 P3 Yb, C H Cl3, C H4 O'
_chemical_formula_sum            'C157 H204 Cl3 Co N8 O18 P3 Yb'
_chemical_formula_weight         2922.51
_chemical_name_common            16tBuPcYb
_chemical_name_systematic        16tBuPcYb
_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
_audit_update_record
;
2015-02-19 deposited with the CCDC.
2015-02-19 downloaded from the CCDC.
;
_cell_angle_alpha                81.59(2)
_cell_angle_beta                 70.14(2)
_cell_angle_gamma                60.83(2)
_cell_formula_units_Z            2
_cell_length_a                   19.6111(18)
_cell_length_b                   19.6932(18)
_cell_length_c                   24.446(2)
_cell_measurement_temperature    293(2)
_cell_volume                     7751(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_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  0.0607
_diffrn_reflns_av_sigmaI/netI    0.1593
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            39759
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.40
_exptl_absorpt_coefficient_mu    0.853
_exptl_absorpt_correction_T_max  0.8280
_exptl_absorpt_correction_T_min  0.8087
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2000)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3078
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.23
_refine_diff_density_max         1.429
_refine_diff_density_min         -1.223
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2052
_refine_ls_number_reflns         27980
_refine_ls_number_restraints     1060
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.1388
_refine_ls_R_factor_gt           0.0721
_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^)+(0.0915P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1695
_refine_ls_wR_factor_ref         0.2173
_reflns_number_gt                16523
_reflns_number_total             27980
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ra02569a1.cif
_cod_data_source_block           p-1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        7751.4(12)
_cod_database_code               7219631