Assembly of donor-acceptor hybrid heterostructures based on iodoplumbates and viologen coordination polymers
Liu, Jian-Jun; Shan, Yue-Bin; Huang, Chang-Cang; Dai, Wenxin; Lin, Mei-Jin; Dalton Trans.  (2017) –; doi:10.1039/C7DT02133J

data_7043978
_publ_section_title
;
 Assembly of donor-acceptor hybrid heterostructures based on iodoplumbates
 and viologen coordination polymers
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT02133J
_journal_year                    2017
_chemical_formula_moiety
'2(C28 H24 I15 K3 N4 Ni O14.60 Pb4.50), 2(O) 18(H2 O)'
_chemical_formula_sum            'C56 H84 I30 K6 N8 Ni2 O49.2 Pb9'
_chemical_formula_weight         7355.95
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-08-11 deposited with the CCDC.
2017-08-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.99(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   23.839(5)
_cell_length_b                   23.108(5)
_cell_length_c                   15.993(3)
_cell_measurement_reflns_used    8257
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.6750
_cell_measurement_theta_min      2.6010
_cell_volume                     8677(3)
_computing_cell_refinement       'CrysAlisPro 1.171.39.30c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.30c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.30c (Rigaku OD, 2017)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2004)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'XtaLAB AFC11 (RCD3): quarter-chi single'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0540
_diffrn_reflns_av_unetI/netI     0.0536
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            33116
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.186
_exptl_absorpt_coefficient_mu    14.437
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.20570
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'CrysAlisPro 1.171.39.30c (Rigaku OD, 2017)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.816
_exptl_crystal_description       block
_exptl_crystal_F_000             6375
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.369
_refine_diff_density_min         -1.188
_refine_diff_density_rms         0.250
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     356
_refine_ls_number_reflns         7867
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0429
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0479P)^2^+186.8681P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1033
_refine_ls_wR_factor_ref         0.1125
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5884
_reflns_number_total             7867
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt02133j2.cif
_cod_data_source_block           complex1
_cod_original_cell_volume        8676(3)
_cod_original_formula_sum        'C56 H84 I30 K6 N8 Ni2 O49.20 Pb9'
_cod_database_code               7043978
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              29076
_shelx_fab_checksum              12387