Effect of ligand configurations, secondary Pb–O interactions and auxiliary ligands on Pb(ii)–mono/disulfonate complexes: syntheses, structures, and luminescence properties
Huang, Guo-Zhen; Zou, Xin; Zhu, Zhi-Biao; Deng, Zhao-Peng; Huo, Li-Hua; Gao, Shan; CrystEngComm 19 (2017) 1778–; doi:10.1039/C7CE00071E

data_7227763
_publ_section_title
;
 Effect of ligand configurations, secondary Pb--O interactions and
 auxiliary ligands on Pb(ii)--mono/disulfonate complexes: syntheses,
 structures, and luminescence properties
;
_journal_issue                   13
_journal_name_full               CrystEngComm
_journal_page_first              1778
_journal_paper_doi               10.1039/C7CE00071E
_journal_volume                  19
_journal_year                    2017
_chemical_formula_moiety         'C36 H22 Cl2 N4 O8 Pb2 S2, 2(H2 O)'
_chemical_formula_sum            'C36 H26 Cl2 N4 O10 Pb2 S2'
_chemical_formula_weight         1224.01
_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
;
2014-06-26 deposited with the CCDC.
2017-02-27 downloaded from the CCDC.
;
_cell_angle_alpha                80.577(5)
_cell_angle_beta                 69.059(6)
_cell_angle_gamma                88.515(5)
_cell_formula_units_Z            1
_cell_length_a                   9.3621(6)
_cell_length_b                   9.7551(5)
_cell_length_c                   10.9477(8)
_cell_measurement_reflns_used    2014
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      3.09
_cell_volume                     920.62(11)
_computing_cell_refinement
;
CrysAlis Pro (Agilent, 2013)
;
_computing_data_collection
;
CrysAlis Pro (Agilent, 2013)
;
_computing_data_reduction
;
CrysAlis Pro (Agilent, 2013)
;
_computing_molecular_graphics    '(K. Brandenburg, Diamond 3.1, 2009)'
_computing_publication_material  '(K. Brandenburg, Diamond 3.1, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 16.1954
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_av_sigmaI/netI    0.0709
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            5466
_diffrn_reflns_theta_full        27.55
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         3.09
_exptl_absorpt_coefficient_mu    9.456
_exptl_absorpt_correction_T_max  0.2963
_exptl_absorpt_correction_T_min  0.2414
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlis Pro (Agilent, 2013)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.208
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             580
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.252
_refine_diff_density_min         -1.171
_refine_diff_density_rms         0.165
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         4197
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0393
_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^)+(0.0109P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0616
_refine_ls_wR_factor_ref         0.0662
_reflns_number_gt                3573
_reflns_number_total             4197
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7ce00071e2.cif
_cod_data_source_block           complex3
_cod_depositor_comments
'Adding full bibliography for 7227757--7227764.cif.'
_cod_original_cell_volume        920.61(10)
_cod_database_code               7227763