Visible-light harvesting pyrene-based MOFs as efficient ROS generators
Zhang, Yingmu; Pang, Jiandong; Li, Jialuo; Yang, Xinyu; Feng, Mingbao; Cai, Peiyu; Zhou, Hong-Cai; Chemical Science 10 (2019) 8455–; doi:10.1039/C9SC03080H

data_1555282
_publ_section_title
;
 Visible-light harvesting pyrene-based MOFs as efficient ROS generators
;
_journal_issue                   36
_journal_name_full               'Chemical Science'
_journal_page_first              8455
_journal_paper_doi               10.1039/C9SC03080H
_journal_volume                  10
_journal_year                    2019
_chemical_formula_moiety         '0.13(C456 O128 Zr24)'
_chemical_formula_sum            'C57 H28 O16 Zr3'
_chemical_formula_weight         1242.45
_space_group_crystal_system      tetragonal
_space_group_IT_number           141
_space_group_name_Hall           '-I 4bd 2'
_space_group_name_H-M_alt        'I 41/a m d :2'
_audit_creation_date             2018-12-10
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-04-04 deposited with the CCDC.	2019-08-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.0920(12)
_cell_length_b                   15.0920(12)
_cell_length_c                   98.494(7)
_cell_measurement_reflns_used    6905
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      60.4239
_cell_measurement_theta_min      2.9644
_cell_volume                     22434(3)
_computing_cell_refinement       'SAINT+ ver. (Bruker, 2001)'
_computing_data_collection       'APEX2  (Bruker, 2008)'
_computing_data_reduction        'SAINT+ ver. (Bruker, 2001)'
_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    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173.15
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1176
_diffrn_reflns_av_unetI/netI     0.0804
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       111
_diffrn_reflns_limit_l_min       -109
_diffrn_reflns_number            31734
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        60.979
_diffrn_reflns_theta_max         60.979
_diffrn_reflns_theta_min         2.962
_diffrn_source                   'microfocus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.529
_exptl_absorpt_correction_T_max  0.7519
_exptl_absorpt_correction_T_min  0.5946
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1247 before and 0.0614 after correction.
The Ratio of minimum to maximum transmission is 0.7908.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.736
_exptl_crystal_description       block
_exptl_crystal_F_000             4944
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.927
_refine_diff_density_min         -1.161
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       0.000023(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     57
_refine_ls_number_reflns         4617
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.1655
_refine_ls_R_factor_gt           0.1121
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3190
_refine_ls_wR_factor_ref         0.3561
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2083
_reflns_number_total             4617
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9sc03080h2.cif
_cod_data_source_block           PCN-822
_cod_original_cell_volume        22434(4)
_cod_original_sg_symbol_H-M      'I 41/a m d'
_cod_database_code               1555282
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Restrained distances
 C15-C16
 1.51 with sigma of 0.02
 C15-C17
 1.51 with sigma of 0.02
 C15-C18
 1.51 with sigma of 0.02
2. Restrained planarity
 C17_$1, C16_$1, C18, C17, C16, C18_$1
 with sigma of 0.1
3. Uiso/Uaniso restraints and constraints
Uanis(C17) = Uanis(C18) = Uanis(C16) = Uanis(C15)
Uanis(C18) = Uanis(C17) = Uanis(C16) = Uanis(C15) = Uanis(C14) = Uanis(C13) =
Uanis(C11) = Uanis(C12)
Uanis(C18) = Uanis(C17) = Uanis(C16) = Uanis(C15) = Uanis(C14) = Uanis(C13) =
Uanis(C11) = Uanis(C12) = Uanis(C10) = Uanis(C9) = Uanis(C8) = Uanis(C5) =
Uanis(C4) = Uanis(C3) = Uanis(C2) = Uanis(C7) = Uanis(C6) = Uanis(C1)
4. Others
 Fixed Sof: C12(0.5) C14(0.5) C17(0.25) C15(0.5) C16(0.25) C18(0.25)
5.a Rotating group:
 O5(C1,C8,C2,C7,C10,C11,C12,C13,C3,C9,C6,C14,C4,C17,C15,C16,C5,C18)
;
_shelx_res_checksum              22088
_shelx_fab_checksum              70242
_olex2_submission_special_instructions 'No special instructions were received'