Semidirected versus holodirected coordination and single-component white light luminescence in Pb(ii) complexes
Chen, Ling; Yan, Cheng; Pan, Mei; Fan, Yuan-Zhong; Zhang, Lu-Yin; Yin, Shao-Yun; Hou, Ya-Jun; Wu, Kai; Jiang, Ji-Jun; Su, Cheng-Yong; New J. Chem. 39 (2015) 5287–; doi:10.1039/C5NJ00720H

data_7054803
_publ_section_title
;
 Semidirected versus holodirected coordination and single-component white
 light luminescence in Pb(ii) complexes
;
_journal_issue                   7
_journal_name_full               'New J. Chem.'
_journal_page_first              5287
_journal_paper_doi               10.1039/C5NJ00720H
_journal_volume                  39
_journal_year                    2015
_chemical_formula_sum            'C51 H43 Cl2 N8 O7 Pb Zn'
_chemical_formula_weight         1223.39
_chemical_name_systematic
; 
 ? 
;
_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
;
2015-04-24 deposited with the CCDC.
2015-04-29 downloaded from the CCDC.
;
_cell_angle_alpha                94.303(3)
_cell_angle_beta                 108.155(4)
_cell_angle_gamma                108.110(3)
_cell_formula_units_Z            2
_cell_length_a                   13.0328(5)
_cell_length_b                   14.6898(5)
_cell_length_c                   16.6176(8)
_cell_measurement_reflns_used    970
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14.88
_cell_measurement_theta_min      2.70
_cell_volume                     2820.8(2)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_sigmaI/netI    0.0378
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17475
_diffrn_reflns_theta_full        62.49
_diffrn_reflns_theta_max         62.49
_diffrn_reflns_theta_min         2.85
_exptl_absorpt_coefficient_mu    7.565
_exptl_absorpt_correction_T_max  0.3275
_exptl_absorpt_correction_T_min  0.2535
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1214
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_refine_diff_density_max         3.164
_refine_diff_density_min         -2.148
_refine_diff_density_rms         0.212
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     634
_refine_ls_number_reflns         8818
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0968
_refine_ls_R_factor_gt           0.0855
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2209P)^2^+3.1477P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2694
_refine_ls_wR_factor_ref         0.2925
_reflns_number_gt                7215
_reflns_number_total             8818
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5nj00720h2.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 7054800--7054803.cif.'
_cod_database_code               7054803
_platon_squeeze_void_probe_radius 1.20