Novel near-IR absorbing phenyl-substituted phthalo- and naphthalocyanine complexes of lanthanide(iii): synthesis and spectral and electrochemical properties.
Dubinina, Tatiana V.; Paramonova, Kseniya V.; Trashin, Stanislav A.; Borisova, Nataliya E.; Tomilova, Larisa G.; Zefirov, Nikolay S.; Dalton transactions (Cambridge, England : 2003) 43 (2014) 2799–2809; doi:10.1039/c3dt52726c

data_7028443
_publ_section_title
;
 Novel near-IR absorbing phenyl-substituted phthalo- and naphthalocyanine
 complexes of lanthanide(iii): synthesis and spectral and electrochemical
 properties.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2799
_journal_page_last               2809
_journal_paper_doi               10.1039/c3dt52726c
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C160 H96 Lu N16,0.5(H2 O), 100(C H4 O)'
_chemical_formula_sum            'C260 H497 Lu N16 O100.5'
_chemical_formula_weight         5630.68
_chemical_name_systematic
;
bis[2,3,9,10,16,17,23,24-octa-phenylphthalocyanine] lutetium
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           85
_space_group_name_Hall           '-P 4a'
_space_group_name_H-M_alt        'P 4/n'
_symmetry_space_group_name_Hall  '-P 4a'
_symmetry_space_group_name_H-M   'P 4/n :2'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   31.3930(10)
_cell_length_b                   31.3930(10)
_cell_length_c                   10.6224(7)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29
_cell_measurement_theta_min      3
_cell_volume                     10468.6(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX II'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXTL  (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL  (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL  (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Apex 2 CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0832
_diffrn_reflns_av_unetI/netI     0.0521
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            123312
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.997
_diffrn_reflns_theta_min         0.917
_exptl_absorpt_coefficient_mu    0.535
_exptl_absorpt_correction_T_max  0.916
_exptl_absorpt_correction_T_min  0.761
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.075
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3570
_exptl_crystal_size_max          0.550
_exptl_crystal_size_mid          0.430
_exptl_crystal_size_min          0.150
_platon_squeeze_details
;
The unit cell contains 100 methanol molecules which have been 
treated as a diffuse contribution to the overall scattering 
without specific atom positions by SQUEEZE/PLATON.
;
_refine_diff_density_max         3.656
_refine_diff_density_min         -1.342
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     402
_refine_ls_number_reflns         13919
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0699
_refine_ls_R_factor_gt           0.0501
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0695P)^2^+1.5741P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1254
_refine_ls_wR_factor_ref         0.1327
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10732
_reflns_number_total             13919
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c3dt52726c.txt
_cod_data_source_block           p4-sr
_cod_original_cell_volume        10468.6(10)
_cod_original_formula_sum        'C260 H497 Lu N16 O100.50'
_cod_database_code               7028443
_shelxl_version_number           2013-2
_shelx_res_checksum              3350