Mixed (phthalocyanine)(Schiff-base) terbium(iii)‒alkali metal(i)/zinc(ii) complexes: synthesis, structures, and spectroscopic properties
Ma, Qi; Feng, Xuenan; Cao, Wei; Wang, Hailong; Jiang, Jianzhuang; CrystEngComm 15 (2013) 10383–; doi:10.1039/c3ce41619d

data_7211415
_publ_section_title
;
 Mixed (phthalocyanine)(Schiff-base) terbium(iii)--alkali
 metal(i)/zinc(ii) complexes: synthesis, structures, and spectroscopic
 properties
;
_journal_issue                   47
_journal_name_full               CrystEngComm
_journal_page_first              10383
_journal_paper_doi               10.1039/c3ce41619d
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C60 H50 Li N10 O7 Tb'
_chemical_formula_weight         1188.96
_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                 118.173(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.7180(13)
_cell_length_b                   11.7263(4)
_cell_length_c                   22.8679(12)
_cell_measurement_reflns_used    8850
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.5066
_cell_measurement_theta_min      3.0454
_cell_volume                     5370.2(6)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 16.2141
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\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  0.0511
_diffrn_reflns_av_sigmaI/netI    0.0597
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            30727
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.05
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.381
_exptl_absorpt_correction_T_max  0.9217
_exptl_absorpt_correction_T_min  0.8742
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.  
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2416
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.738
_refine_diff_density_min         -1.099
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     775
_refine_ls_number_reflns         9434
_refine_ls_number_restraints     3295
_refine_ls_restrained_S_all      1.201
_refine_ls_R_factor_all          0.0745
_refine_ls_R_factor_gt           0.0487
_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^)+(0.0842P)^2^+2.2895P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1280
_refine_ls_wR_factor_ref         0.1393
_reflns_number_gt                6997
_reflns_number_total             9434
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41619d.txt
_cod_data_source_block           TbLi
_cod_original_cell_volume        5370.2(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7211415