A noble-metal-free photocatalyst system obtained using BODIPY-based MOFs for highly efficient visible-light-driven H2 evolution
Yang, Heng; Zhao, Ming; Zhang, Jing; Ma, Ji; Wu, Pengyan; Liu, Wenlong; Wen, Lili; Journal of Materials Chemistry A 7 (2019) 20742–; doi:10.1039/C9TA06989E

data_7237686
_publ_section_title
;
 A noble-metal-free photocatalyst system obtained using BODIPY-based MOFs
 for highly efficient visible-light-driven H2 evolution
;
_journal_issue                   36
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              20742
_journal_paper_doi               10.1039/C9TA06989E
_journal_volume                  7
_journal_year                    2019
_chemical_formula_moiety         'C86 H66 B2 Cd2 F4 N8 O8'
_chemical_formula_sum            'C86 H66 B2 Cd2 F4 N8 O8'
_chemical_formula_weight         1661.88
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2018-08-22
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-06-20 deposited with the CCDC.	2019-08-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.415(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.636(2)
_cell_length_b                   16.5479(17)
_cell_length_c                   28.621(3)
_cell_measurement_reflns_used    2046
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      20.564
_cell_measurement_theta_min      2.687
_cell_volume                     9297.1(17)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173.15
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'PHOTON100 CMOS detector'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71076
_diffrn_reflns_av_R_equivalents  0.0978
_diffrn_reflns_av_unetI/netI     0.1028
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            47614
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        24.804
_diffrn_reflns_theta_max         24.804
_diffrn_reflns_theta_min         2.828
_exptl_absorpt_coefficient_mu    0.517
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.5287
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.187
_exptl_crystal_description       block
_exptl_crystal_F_000             3376
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.994
_refine_diff_density_min         -1.696
_refine_diff_density_rms         0.204
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     975
_refine_ls_number_reflns         15700
_refine_ls_number_restraints     247
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.1951
_refine_ls_R_factor_gt           0.1370
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0478P)^2^+448.0751P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3291
_refine_ls_wR_factor_ref         0.3631
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9268
_reflns_number_total             15700
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ta06989e2.cif
_cod_data_source_block           x_sq
_cod_database_code               7237686
_shelx_shelxl_version_number     2018/1
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C60-C63
 1.52 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C60 \\sim C63: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C69 \\sim C72: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C29 \\sim C26: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C20 \\sim C17: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C70 \\sim C71: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(B1) \\sim Ueq, Uanis(N7) \\sim Ueq, Uanis(C70) \\sim Ueq, Uanis(C26)
\\sim Ueq, Uanis(C54) \\sim Ueq, Uanis(N5) \\sim Ueq, Uanis(C53) \\sim Ueq:
with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(C80) \\sim Ueq, Uanis(C81) \\sim Ueq, Uanis(C82) \\sim Ueq, Uanis(C83)
\\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(C56) \\sim Ueq, Uanis(C57) \\sim Ueq, Uanis(C55) \\sim Ueq, Uanis(C9)
\\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C17) \\sim Ueq,
Uanis(C16) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C29)
\\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C71) \\sim Ueq,
Uanis(C67) \\sim Ueq, Uanis(C64) \\sim Ueq: with sigma of 0.02 and sigma for
terminal atoms of 0.04
Uanis(C35) \\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C32)
\\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C73) \\sim Ueq: with sigma of 0.02 and
sigma for terminal atoms of 0.04
Uanis(C3) \\sim Ueq, Uanis(C46) \\sim Ueq, Uanis(C68) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
4.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C9(H9), C10(H10), C13(H13), C14(H14),
 C15(H15), C16(H16), C18(H18), C19(H19), C32(H32), C33(H33), C34(H34), C35(H35),
  C36(H36), C40(H40), C41(H41), C42(H42), C43(H43), C46(H46), C47(H47),
 C49(H49), C50(H50), C54(H54), C55(H55), C56(H56), C57(H57), C58(H58), C59(H59),
  C61(H61), C62(H62), C73(H73), C74(H74), C75(H75), C76(H76), C79(H79),
 C80(H80), C81(H81), C82(H82), C83(H83)
4.b Fitted hexagon refined as free rotating group:
 C31(C32,C33,C34,C35,C36), C78(C79,C80,C81,C82,C83)
4.c Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C30(H30A,H30B,H30C), C38(H38A,H38B,H38C), C39(H39A,H39B,
 H39C), C71(H71A,H71B,H71C), C77(H77A,H77B,H77C), C85(H85A,H85B,H85C), C86(H86A,
 H86B,H86C)
;
_shelx_res_checksum              93089
_shelx_fab_checksum              67634
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'