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_1571330
_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         'C14 H8 Bi O10 S2'
_chemical_formula_sum            'C14 H8 Bi O10 S2'
_chemical_formula_weight         609.28
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2023-05-19
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2023-06-06 deposited with the CCDC.	2024-03-28 downloaded from the CCDC.
;
_cell_angle_alpha                98.5980(10)
_cell_angle_beta                 96.2630(10)
_cell_angle_gamma                103.8970(10)
_cell_formula_units_Z            2
_cell_length_a                   5.5635(2)
_cell_length_b                   9.3426(3)
_cell_length_c                   15.4190(5)
_cell_measurement_reflns_used    10095
_cell_measurement_temperature    250
_cell_measurement_theta_max      65.202
_cell_measurement_theta_min      4.95
_cell_volume                     760.41(4)
_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      250.0
_diffrn_detector                 'PHOTON III'
_diffrn_detector_area_resol_mean 0.135
_diffrn_detector_type            'area detector'
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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     1.54184
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_av_unetI/netI     0.0321
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10095
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        65.202
_diffrn_reflns_theta_max         65.202
_diffrn_reflns_theta_min         4.959
_diffrn_source                   'microsource X-ray tube'
_diffrn_source_type              'Incoatec I\ms Diamond'
_exptl_absorpt_coefficient_mu    25.917
_exptl_absorpt_correction_T_max  0.984
_exptl_absorpt_correction_T_min  0.753
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            clear
_exptl_crystal_colour_lustre     clear
_exptl_crystal_density_diffrn    2.628
_exptl_crystal_description       prism
_exptl_crystal_F_000             559
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   0.7526
_exptl_transmission_factor_min   0.5754
_refine_diff_density_max         0.992
_refine_diff_density_min         -2.347
_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     245
_refine_ls_number_reflns         2571
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0238
_refine_ls_R_factor_gt           0.0230
_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^)+(0.0497P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0679
_refine_ls_wR_factor_ref         0.0686
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2487
_reflns_number_total             2571
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc00980k2.cif
_cod_data_source_block           cu_fe_bipf10antraq_230518_0m_a
_cod_depositor_comments
'Adding full bibliography for 1571330--1571331.cif.'
_cod_database_code               1571330
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Rotating group:
 O00B(H00A,H00B)
2.b Aromatic/amide H refined with riding coordinates:
 C00F(H00F), C00J(H00J), C00K(H00K), C00M(H00M), C00N(H00N), C00R(H00R)
;
_shelx_res_checksum              95814
_olex2_submission_special_instructions 'No special instructions were received'