Lead-carboxylate/polyiodide hybrids constructed from halogen bonding and asymmetric viologen: structures, visible-light-driven photocatalytic properties and enhanced photocurrent responses
Zhao, Li-Ming; Zhang, Wen-Ting; Song, Kai-Yue; Wu, Qi-Qi; Li, Yi; Li, Hao-Hong; Chen, Zhi-Rong; CrystEngComm 20 (2018) 2245–; doi:10.1039/C8CE00120K

data_7230364
_publ_section_title
;
 Lead-carboxylate/polyiodide hybrids constructed from halogen bonding and
 asymmetric viologen: structures, visible-light-driven photocatalytic
 properties and enhanced photocurrent responses
;
_journal_issue                   16
_journal_name_full               CrystEngComm
_journal_page_first              2245
_journal_paper_doi               10.1039/C8CE00120K
_journal_volume                  20
_journal_year                    2018
_chemical_formula_moiety         'C36 H30 I3 N4 O5 Pb, I3, 0.5(I2)'
_chemical_formula_sum            'C36 H30 I7 N4 O5 Pb'
_chemical_formula_weight         1694.14
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-09-12 deposited with the CCDC.
2018-03-26 downloaded from the CCDC.
;
_cell_angle_alpha                112.14(3)
_cell_angle_beta                 98.33(3)
_cell_angle_gamma                96.94(3)
_cell_formula_units_Z            2
_cell_length_a                   8.3858(17)
_cell_length_b                   15.738(3)
_cell_length_c                   18.332(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      3.01
_cell_volume                     2176.3(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0883
_diffrn_reflns_av_sigmaI/netI    0.1284
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            21280
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    8.885
_exptl_absorpt_correction_T_max  0.169
_exptl_absorpt_correction_T_min  0.020
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    2.585
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1534
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_refine_diff_density_max         2.277
_refine_diff_density_min         -1.519
_refine_diff_density_rms         0.274
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.869
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     481
_refine_ls_number_reflns         9720
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.869
_refine_ls_R_factor_all          0.0931
_refine_ls_R_factor_gt           0.0589
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1463
_refine_ls_wR_factor_ref         0.1715
_reflns_number_gt                6313
_reflns_number_total             9965
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8ce00120k2.cif
_cod_data_source_block           p-1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_space_group_crystal_system' value ' triclinic' changed to
'triclinic' according to
/home/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 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7230363--7230364.cif.
;
_cod_original_cell_volume        2176.4(10
_cod_database_code               7230364