An anthraquinone-based bismuth-iron metal-organic framework as an efficient photoanode in photoelectrochemical cells.
Shi, Cai; Gomez-Mendoza, Miguel; Gómez de Oliveira, Eloy; García-Tecedor, Miguel; Barawi, Mariam; Esteban-Betegón, Fátima; Liras, Marta; Gutiérrez-Puebla, Enrique; Monge, Angeles; de la Peña O'Shea, Víctor A; Gándara, Felipe; Chemical science 15 (2024) 6860–6866; doi:10.1039/d4sc00980k

data_1571331
_publ_section_title
;
 An anthraquinone-based bismuth-iron metal-organic framework as an
 efficient photoanode in photoelectrochemical cells.
;
_journal_issue                   18
_journal_name_full               'Chemical science'
_journal_page_first              6860
_journal_page_last               6866
_journal_paper_doi               10.1039/d4sc00980k
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         '0.5(C56 H24 Bi4 Fe4 O46 S8)'
_chemical_formula_sum            'C28 H12 Bi2 Fe2 O23 S4'
_chemical_formula_weight         1374.28
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2023-06-06
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2023-06-09 deposited with the CCDC.	2024-03-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.5630(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   32.9343(14)
_cell_length_b                   6.5367(3)
_cell_length_c                   15.9709(7)
_cell_measurement_reflns_used    2923
_cell_measurement_temperature    250
_cell_measurement_theta_max      65.135
_cell_measurement_theta_min      6.018
_cell_volume                     3431.6(3)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      250.15
_diffrn_detector                 'PHOTON III'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'area detector'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker Venture'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_unetI/netI     0.0290
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16185
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        65.135
_diffrn_reflns_theta_max         65.134
_diffrn_reflns_theta_min         6.018
_diffrn_source_type              'Incoatec I\ms Diamond'
_exptl_absorpt_coefficient_mu    29.607
_exptl_absorpt_correction_T_max  0.756
_exptl_absorpt_correction_T_min  0.756
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.660
_exptl_crystal_description       prism
_exptl_crystal_F_000             2584
_exptl_crystal_size_max          0.01
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         4.929
_refine_diff_density_min         -1.735
_refine_diff_density_rms         0.193
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         2926
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0372
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0387P)^2^+100.8906P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0939
_refine_ls_wR_factor_ref         0.0939
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2923
_reflns_number_total             2926
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc00980k2.cif
_cod_data_source_block           cu_fe_febipf15_encu_230524_0m_a_pl
_cod_depositor_comments
'Adding full bibliography for 1571330--1571331.cif.'
_cod_database_code               1571331
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.756
_shelx_estimated_absorpt_t_min   0.756
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid bond restraints
 O00N, O00G, O00F, O00C, O00H, O00S
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
O00N \\sim O00H \\sim O00S \\sim O00G: within 1.7A with sigma of 0.01 and sigma
for terminal atoms of 0.02
4. Others
 Fixed U11: O00N(0.024623)
 Fixed U22: O00N(0.02069)
 Fixed U33: O00N(0.0384)
5.a Aromatic/amide H refined with riding coordinates:
 C00P(H00P), C012(H012), C013(H013), C018(H018), C01F(H01F), C01K(H01K)
;
_shelx_res_checksum              8089
_olex2_submission_special_instructions 'No special instructions were received'