Transition metal complex dye-sensitized 3D iodoplumbates: syntheses, structures and photoelectric properties
Yue, Cheng-Yang; Yue, Yun-Di; Sun, Hai-Xiao; Li, Dong-Yang; Lin, Na; Wang, Xin-Ming; Jin, Ying-Xue; Dong, Yu-Han; Jing, Zhi-Hong; Lei, Xiao-Wu; Chemical Communications  (2019) –; doi:10.1039/C9CC02301A

data_7123551
_publ_section_title
;
 Transition metal complex dye-sensitized 3D iodoplumbates: syntheses,
 structures and photoelectric properties
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC02301A
_journal_year                    2019
_chemical_formula_moiety         C60N12H49Mn2Pb8I21
_chemical_formula_sum            'C60 H49 I21 Mn2 N12 Pb8'
_chemical_formula_weight         5370.41
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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
;
2019-03-10 deposited with the CCDC.    2019-05-09 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 117.5430(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   19.9782(14)
_cell_length_b                   14.5401(10)
_cell_length_c                   19.6821(13)
_cell_measurement_reflns_used    5168
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.3156
_cell_measurement_theta_min      2.1589
_cell_volume                     5069.4(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0544
_diffrn_reflns_av_sigmaI/netI    0.0468
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            58296
_diffrn_reflns_theta_full        27.55
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    19.905
_exptl_absorpt_correction_T_max  0.1240
_exptl_absorpt_correction_T_min  0.1090
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    3.518
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4624
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         5.440
_refine_diff_density_min         -6.006
_refine_diff_density_rms         0.360
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     466
_refine_ls_number_reflns         11591
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.1028
_refine_ls_R_factor_gt           0.0633
_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^)+(0.1123P)^2^+93.8428P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1822
_refine_ls_wR_factor_ref         0.2088
_reflns_number_gt                7611
_reflns_number_total             11591
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9cc02301a2.cif
_cod_data_source_block           C60N12H49Mn2Pb8I21
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7123551