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_7054709
_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         'C96 H72 N16 O18 Pb Tb2, 4(C3 H7 N O), 6(O)'
_chemical_formula_sum            'C108 H100 N20 O28 Pb Tb2'
_chemical_formula_weight         2651.10
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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                87.730(3)
_cell_angle_beta                 88.010(4)
_cell_angle_gamma                89.886(3)
_cell_formula_units_Z            1
_cell_length_a                   11.7061(5)
_cell_length_b                   13.0527(4)
_cell_length_c                   17.9550(8)
_cell_measurement_temperature    293(2)
_cell_volume                     2739.65(19)
_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
;
olex2.solve (L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard,
H. Puschmann, in preparation, 2011)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.864
_diffrn_measured_fraction_theta_max 0.978
_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  0.0329
_diffrn_reflns_av_unetI/netI     0.0462
_diffrn_reflns_Laue_measured_fraction_full 0.864
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14657
_diffrn_reflns_point_group_measured_fraction_full 0.864
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         62.557
_diffrn_reflns_theta_min         3.389
_exptl_absorpt_coefficient_mu    9.890
_exptl_absorpt_correction_T_max  0.372
_exptl_absorpt_correction_T_min  0.211
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1324
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.683
_refine_diff_density_min         -1.117
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     733
_refine_ls_number_reflns         8548
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0410
_refine_ls_shift/su_max          0.076
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0608P)^2^+4.4657P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1074
_refine_ls_wR_factor_ref         0.1119
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7731
_reflns_number_total             8548
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5nj00168d2.cif
_cod_data_source_block           PbTb2L2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' 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 

 Adding full bibliography for 7054707--7054709.cif.
;
_cod_database_code               7054709
_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
2. Uiso/Uaniso restraints and constraints
O4 \\sim N2 \\sim O5: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
: with sigma of 0.1 and sigma for terminal atoms of 0.2
3.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C22(H22A,H22B), C29(H29A,H29B), C35(H35A,H35B)
3.b Aromatic/amide H refined with riding coordinates:
 C1F(H1F), C1G(H1G), C1I(H1I), C1J(H1J), C17(H17), C34(H34), C36(H36),
 C39(H39), C40(H40), C42(H42), C50(H50), C53(H53), C62(H62), C64(H64), C12(H12),
  C11(H11)
3.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C)
;
_shelxl_version_number           2013-2