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_7054800
_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            'C20 H19 N2 O3.5 Pb'
_chemical_formula_weight         550.56
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                90.00
_cell_angle_beta                 128.6970(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.6209(13)
_cell_length_b                   12.2218(7)
_cell_length_c                   16.4211(9)
_cell_measurement_reflns_used    845
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14.33
_cell_measurement_theta_min      2.34
_cell_volume                     3543.2(4)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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           MoK\a
_diffrn_radiation_wavelength     0.71000
_diffrn_reflns_av_R_equivalents  0.0707
_diffrn_reflns_av_sigmaI/netI    0.0599
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            14972
_diffrn_reflns_theta_full        27.36
_diffrn_reflns_theta_max         27.36
_diffrn_reflns_theta_min         2.98
_exptl_absorpt_coefficient_mu    9.549
_exptl_absorpt_correction_T_max  0.1080
_exptl_absorpt_correction_T_min  0.0870
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.064
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2104
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.42
_refine_diff_density_max         0.967
_refine_diff_density_min         -1.137
_refine_diff_density_rms         0.232
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     252
_refine_ls_number_reflns         4021
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0307
_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^)+(0.0200P)^2^+3.1710P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0575
_refine_ls_wR_factor_ref         0.0619
_reflns_number_gt                3273
_reflns_number_total             4021
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5nj00720h2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7054800--7054803.cif.
;
_cod_original_cell_volume        3543.2(3)
_cod_original_sg_symbol_H-M      'C2/c  '
_cod_original_formula_sum        'C20 H19 N2 O3.50 Pb'
_cod_database_code               7054800