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_7237687
_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 O12 S2'
_chemical_formula_sum            'C86 H66 B2 Cd2 F4 N8 O12 S2'
_chemical_formula_weight         1790.00
_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     dual
_audit_creation_date             2018-03-22
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2019-06-20 deposited with the CCDC.	2019-08-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.243(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   34.889(2)
_cell_length_b                   18.9695(14)
_cell_length_c                   28.1751(16)
_cell_measurement_reflns_used    9968
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.40
_cell_measurement_theta_min      3.01
_cell_volume                     18151(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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 (Sheldrick, 2015)'
_diffrn_ambient_temperature      173.1
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0943
_diffrn_reflns_av_unetI/netI     0.1130
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            44139
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.401
_diffrn_reflns_theta_min         3.111
_exptl_absorpt_coefficient_mu    0.583
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.4919
_exptl_absorpt_process_details   '_exptl_absorpt_special_details ?'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_description       block
_exptl_crystal_F_000             7264
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.500
_refine_diff_density_min         -1.944
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1041
_refine_ls_number_reflns         16323
_refine_ls_number_restraints     2146
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.1599
_refine_ls_R_factor_gt           0.0944
_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^)+(0.0517P)^2^+519.9822P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1906
_refine_ls_wR_factor_ref         0.2246
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9382
_reflns_number_total             16323
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ta06989e2.cif
_cod_data_source_block           d180305a_0m_sq
_cod_database_code               7237687
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_max   0.892
_shelx_estimated_absorpt_t_min   0.883
_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
 S2-O7
 1.44 with sigma of 0.01
3. Rigid bond restraints
 O8, S2, O7
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4. Uiso/Uaniso restraints and constraints
O8 \\sim S2 \\sim O7: within 2A with sigma of 0.001 and sigma for terminal
atoms of 0.002
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9
\\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17
\\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25
\\sim C26 \\sim C27 \\sim C28 \\sim C29 \\sim C30 \\sim C31 \\sim C32 \\sim C33
\\sim C34 \\sim C35 \\sim C36 \\sim C37 \\sim C38 \\sim C39 \\sim C40 \\sim C41
\\sim C42 \\sim C43 \\sim C44 \\sim C45 \\sim C51 \\sim C46 \\sim C47 \\sim C48
\\sim C49 \\sim C50 \\sim C52 \\sim C53 \\sim C54 \\sim C55 \\sim C56 \\sim C57
\\sim C58 \\sim C59 \\sim C60 \\sim C61 \\sim C62 \\sim C63 \\sim C64 \\sim C65
\\sim C66 \\sim C67 \\sim C68 \\sim C69 \\sim C70 \\sim C71 \\sim C72 \\sim C73
\\sim C74 \\sim C75 \\sim C76 \\sim C77 \\sim C78 \\sim C79 \\sim C80 \\sim C81
\\sim C82 \\sim C83 \\sim C84 \\sim C85 \\sim C86: within 3.8A with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(O7) \\sim Ueq, Uanis(O8) \\sim Ueq, Uanis(S2) \\sim Ueq, Uanis(C85) \\sim
Ueq, Uanis(C84) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of
0.02
Uanis(N7) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
5.a Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C14(H14), C15(H15), C18(H18), C19(H19), C20(H20),
 C21(H21), C22(H22), C25(H25), C26(H26), C27(H27), C28(H28), C41(H41), C42(H42),
  C43(H43), C44(H44), C51(H51), C47(H47), C48(H48), C49(H49), C50(H50),
 C54(H54), C55(H55), C56(H56), C57(H57), C60(H60), C61(H61), C63(H63), C64(H64),
  C67(H67), C68(H68), C70(H70), C71(H71), C74(H74), C75(H75), C77(H77),
 C78(H78), C81(H81), C82(H82), C84(H84), C85(H85)
5.b Fitted hexagon refined as free rotating group:
 C51(C46,C47,C48,C49,C50)
5.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C16(H16A,H16B,H16C), C23(H23A,H23B,H23C), C29(H29A,H29B,
 H29C), C39(H39A,H39B,H39C), C45(H45A,H45B,H45C), C52(H52A,H52B,H52C), C58(H58A,
 H58B,H58C)
;
_shelx_res_checksum              12118
_shelx_fab_checksum              18134
_olex2_submission_special_instructions 'No special instructions were received'