Photoluminescence and white-light emission in two series of heteronuclear Pb(ii)‒Ln(iii) complexes
Pan, Mei; Yan, Cheng; Chen, Ling; Zhang, Lu-Yin; Yin, Shao-Yun; Zhu, Yi-Xuan; Wu, Kai; Hou, Ya-Jun; Su, Cheng-Yong; New J. Chem. 39 (2015) 3770–; doi:10.1039/C5NJ00168D

data_7054707
_publ_section_title
;
 Photoluminescence and white-light emission in two series of heteronuclear
 Pb(ii)--Ln(iii) complexes
;
_journal_issue                   5
_journal_name_full               'New J. Chem.'
_journal_page_first              3770
_journal_paper_doi               10.1039/C5NJ00168D
_journal_volume                  39
_journal_year                    2015
_chemical_formula_moiety
'0.5(C192 H144 N28 O24 Pb4 Tb2), 2(H2 O), 2(C3 H7 N O), 3(O)'
_chemical_formula_sum            'C102 H90 N16 O19 Pb2 Tb'
_chemical_formula_weight         2417.19
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2013-07-04
_audit_creation_method
;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_audit_update_record
;
2015-01-16 deposited with the CCDC.
2015-02-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.6420(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.32630(10)
_cell_length_b                   20.7018(2)
_cell_length_c                   18.2517(2)
_cell_measurement_temperature    293(2)
_cell_volume                     4655.49(8)
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.873
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_av_unetI/netI     0.0409
_diffrn_reflns_Laue_measured_fraction_full 0.873
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            22586
_diffrn_reflns_point_group_measured_fraction_full 0.873
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         62.481
_diffrn_reflns_theta_min         3.229
_exptl_absorpt_coefficient_mu    11.259
_exptl_absorpt_correction_T_max  0.324
_exptl_absorpt_correction_T_min  0.165
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.724
_exptl_crystal_description       block
_exptl_crystal_F_000             2390
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.617
_refine_diff_density_min         -0.877
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     687
_refine_ls_number_reflns         7340
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0400
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0764P)^2^+4.1439P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1097
_refine_ls_wR_factor_ref         0.1139
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6768
_reflns_number_total             7340
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5nj00168d2.cif
_cod_data_source_block           Pb2TbL2
_cod_depositor_comments
'Adding full bibliography for 7054707--7054709.cif.'
_cod_database_code               7054707
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 N7-C1D
 1.25 with sigma of 0.02
 O7-C1D
 1.15 with sigma of 0.02
 N7-C1E = N7-C16
 1.45 with sigma of 0.02
3.a Free rotating group:
 O6(H6A,H6B)
3.b Secondary CH2 refined with riding coordinates:
 C49(H49A,H49B), C62(H62A,H62B), C1C(H1CA,H1CB)
3.c Aromatic/amide H refined with riding coordinates:
 C28(H28), C57(H57), C19(H19), C27(H27), C1A(H1A), C32(H32), C1B(H1B),
 C37(H37), C1D(H1D)
3.d Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C1E(H1EA,H1EB,H1EC)
;
_shelxl_version_number           2013-2