Coordination-driven assembly of a ferrocene-functionalized lead iodide framework with enhanced stability and charge transfer for photocatalytic CO2-to-CH3OH conversion
Yin, Jinlin; He, Yani; Sun, Chen; Jiang, Yilin; Fei, Honghan; Chemical Science 16 (2025) 8327–8337; doi:10.1039/D4SC08216H

data_1574282
_publ_section_title
;
 Coordination-driven assembly of a ferrocene-functionalized lead iodide
 framework with enhanced stability and charge transfer for photocatalytic
 CO2-to-CH3OH conversion
;
_journal_issue                   19
_journal_name_full               'Chemical Science'
_journal_page_first              8327
_journal_page_last               8337
_journal_paper_doi               10.1039/D4SC08216H
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         '0.5(C24 H16 Fe2 I4 O10 Pb6)'
_chemical_formula_sum            'C12 H8 Fe I2 O5 Pb3'
_chemical_formula_weight         1163.40
_space_group_crystal_system      orthorhombic
_space_group_IT_number           64
_space_group_name_Hall           '-C 2ac 2'
_space_group_name_H-M_alt        'C m c e'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2022-11-04
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2022-11-11 deposited with the CCDC.	2025-03-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.3688(7)
_cell_length_b                   10.6562(7)
_cell_length_c                   21.9752(8)
_cell_measurement_reflns_used    9902
_cell_measurement_temperature    297.0
_cell_measurement_theta_max      21.22
_cell_measurement_theta_min      2.88
_cell_volume                     4301.5(4)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      297.0
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1154
_diffrn_reflns_av_unetI/netI     0.0369
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            26419
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        21.276
_diffrn_reflns_theta_max         21.276
_diffrn_reflns_theta_min         2.885
_exptl_absorpt_coefficient_mu    26.959
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'clear blackish black'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   blackish
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    3.593
_exptl_crystal_description       block
_exptl_crystal_F_000             3984
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.11
_refine_diff_density_max         2.916
_refine_diff_density_min         -2.990
_refine_diff_density_rms         0.614
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     124
_refine_ls_number_reflns         1226
_refine_ls_number_restraints     137
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.1418
_refine_ls_R_factor_gt           0.1395
_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^)+5561.5684P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3051
_refine_ls_wR_factor_ref         0.3058
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1169
_reflns_number_total             1226
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc08216h2.cif
_cod_data_source_block           111_a
_cod_depositor_comments          'Adding full bibliography for 1574282.cif.'
_cod_original_sg_symbol_Hall     '-C 2bc 2'
_cod_database_code               1574282
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.155
_shelx_estimated_absorpt_t_min   0.140
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C6-C1
 1.4 with sigma of 0.01
 C006-C009
 1.4 with sigma of 0.001
 Fe04-C18 \\sim Fe04-C18_$1 \\sim Fe04-C2_$1 \\sim Fe04-C1 \\sim Fe04-C2
 with sigma of 0.02
 Fe04-C00B \\sim Fe04-C7 \\sim Fe04-C7_$1 \\sim Fe04-C00B_$1 \\sim Fe04-C009
 with sigma of 0.02
 C00B-C009 \\sim C7-C00B
 with sigma of 0.02
 C2-C1 \\sim C2-C18
 with sigma of 0.02
 Pb02-I1A \\sim Pb02-I1B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C6 \\sim O2 \\sim O2: within 2A with sigma of 0.01 and sigma for terminal atoms
of 0.02 within 2A
O00D \\sim O00D \\sim C006: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
I1B \\sim I1A: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
Uanis(C006) \\sim Ueq, Uanis(O00D) \\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(C6)
\\sim Ueq, Uanis(O2) \\sim Ueq: with sigma of 0.001 and sigma for terminal
atoms of 0.002
Uanis(C006) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4. Rigid body (RIGU) restrains
 O2, C6, O2, C1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 Fe04, C009, C00B, C00B, C7, C7, C2, C2, C18, C18, C1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 I1A, Pb02
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 I1B, Pb02
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
5. Others
 Sof(I1B)=1-FVAR(1)
 Sof(I1A)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C00B(H00B), C7(H7), C2(H2), C18(H18)
;
_shelx_res_checksum              12038
_olex2_submission_special_instructions 'No special instructions were received'