A novel BODIPY-based MOF photocatalyst for efficient visible-light-driven hydrogen evolution
Yang, Heng; Wang, Jinming; Ma, Ji; Yang, Hong; Zhang, Jing; Lv, Kangle; Wen, Lili; Peng, Tianyou; Journal of Materials Chemistry A 7 (2019) 10439–; doi:10.1039/C9TA02357G

data_7237659
_publ_section_title
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 A novel BODIPY-based MOF photocatalyst for efficient visible-light-driven
 hydrogen evolution
;
_journal_issue                   17
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              10439
_journal_paper_doi               10.1039/C9TA02357G
_journal_volume                  7
_journal_year                    2019
_chemical_formula_moiety         '0.25(C228 H164 B4 F8 N16 O32 Zn8), H2 O'
_chemical_formula_sum            'C57 H43 B F2 N4 O9 Zn2'
_chemical_formula_weight         1107.50
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2018-09-11
_audit_creation_method
;
Olex2 1.2
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_audit_update_record
;
2019-02-20 deposited with the CCDC.	2019-03-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.767(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.6239(12)
_cell_length_b                   18.1600(12)
_cell_length_c                   20.5219(13)
_cell_measurement_reflns_used    1025
_cell_measurement_temperature    173.15
_cell_measurement_theta_max      20.246
_cell_measurement_theta_min      2.178
_cell_volume                     6430.0(7)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      173.15
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'PHOTON100 CMOS detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71076
_diffrn_reflns_av_R_equivalents  0.1001
_diffrn_reflns_av_unetI/netI     0.0787
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            25055
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.243
_diffrn_reflns_theta_max         25.438
_diffrn_reflns_theta_min         2.973
_exptl_absorpt_coefficient_mu    0.801
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6544
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.144
_exptl_crystal_description       prism
_exptl_crystal_F_000             2272
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.748
_refine_diff_density_min         -0.636
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     408
_refine_ls_number_reflns         5890
_refine_ls_number_restraints     125
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0930
_refine_ls_R_factor_gt           0.0506
_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^)+(0.0530P)^2^+7.2932P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1069
_refine_ls_wR_factor_ref         0.1212
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3867
_reflns_number_total             5890
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ta02357g2.cif
_cod_data_source_block           d161018e_0m_sq
_cod_database_code               7237659
_shelx_shelxl_version_number     2014/7
_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, All O(H,H) groups
2. Restrained distances
 C8-C60
 1.4 with sigma of 0.02
 C60-C59
 1.4 with sigma of 0.02
3. Restrained planarity
 C61, C62, C63, C64, C65, C66
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Uanis(C64) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O6) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 F1, F2, N1, N5, C8, C59, C60, C61, C62, C63, C64, C65, C66, B1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: F1(0.5) F2(0.5) N1(0.5) N5(0.5) C8(0.5) C59(0.5) C60(0.5) C61(0.5)
 C62(0.5) H62(0.5) C63(0.5) H63(0.5) C64(0.5) H64(0.5) C65(0.5) H65(0.5)
 C66(0.5) H66(0.5) B1(0.5) O6(0.5) H6A(0.5) H6B(0.5)
7.a Riding coordinates:
 O6(H6A,H6B)
7.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C14(H14), C15(H15), C17(H17), C18(H18),
 C20(H20), C21(H21), C42(H42), C43(H43), C62(H62), C63(H63), C64(H64), C65(H65),
  C66(H66)
7.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C)
;
_shelx_fab_checksum              45673
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'