Degradation of azo dyes under visible light with stable MOF based on tetrastyrene imidazole ligand.
Zhang, Xiao; Wang, Lu-Jie; Han, Zhen; Meng, Xing; Wang, Hai-Ning; Zhou, Zi-Yan; Su, Zhong-Min; Dalton transactions (Cambridge, England : 2003) 49 (2020) 4352–4357; doi:10.1039/d0dt00415d

data_7703625
_publ_section_title
;
 Degradation of azo dyes under visible light with stable MOF based on
 tetrastyrene imidazole ligand.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4352
_journal_page_last               4357
_journal_paper_doi               10.1039/d0dt00415d
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C54 H36 Co2 N8 O8'
_chemical_formula_sum            'C54 H36 Co2 N8 O8'
_chemical_formula_weight         1042.77
_space_group_crystal_system      orthorhombic
_space_group_IT_number           55
_space_group_name_Hall           '-P 2 2ab'
_space_group_name_H-M_alt        'P b a m'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2019-03-15
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-04-13 deposited with the CCDC.	2020-02-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   49.60(5)
_cell_length_b                   13.026(16)
_cell_length_c                   18.521(18)
_cell_measurement_reflns_used    36129
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.01
_cell_measurement_theta_min      1.74
_cell_volume                     11966(2)
_computing_cell_refinement       'SMART (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        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 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298.03
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1576
_diffrn_reflns_av_unetI/netI     0.2001
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       58
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            36129
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        24.989
_diffrn_reflns_theta_max         24.989
_diffrn_reflns_theta_min         2.274
_exptl_absorpt_coefficient_mu    0.607
_exptl_absorpt_correction_T_max  0.943
_exptl_absorpt_correction_T_min  0.921
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.157
_exptl_crystal_description       block
_exptl_crystal_F_000             4272
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_platon_squeeze_details
;
TITL ZHOUJ190108_0m_a.res in Pbam
CELL   49.6000   13.0260   18.5210     90.00     90.00     90.00
SPGR Pbam
C101 0.335 0.766 0.503 !       2.58 eA-3
C102 0.343 0.813 0.502 !       2.31 eA-3
C103 0.699 0.125 0.501 !       2.22 eA-3
C104 0.523 0.328 0.498 !       1.99 eA-3
Q105 0.684 0.372 0.074 !       1.94 eA-3
C106 0.870 0.686 0.491 !       1.91 eA-3
C107 0.509 0.484 0.498 !       1.91 eA-3
C108 0.319 0.875 0.494 !       1.89 eA-3
C109 0.646 0.297 0.003 !       1.83 eA-3
C110 0.617 0.233 0.506 !       1.80 eA-3
Q111 0.833 0.767 0.441 !       1.77 eA-3
C112 0.843 0.843 0.006 !       1.72 eA-3
C113 0.364 0.751 0.502 !       1.69 eA-3
C114 0.554 0.297 0.496 !       1.66 eA-3
Q115 0.172 0.109 0.909 !       1.60 eA-3
Q116 0.328 0.609 0.909 !       1.59 eA-3
C117 0.652 0.110 0.499 !       1.59 eA-3
C118 0.326 0.668 0.077 !       1.58 eA-3
C119 0.140 0.343 0.501 !       1.54 eA-3
C120 0.039 0.344 0.496 !       1.49 eA-3
Q121 0.675 0.425 0.920 !       1.46 eA-3
C122 0.043 0.094 0.003 !       1.46 eA-3
Q123 0.557 0.455 0.423 !       1.42 eA-3
C124 0.621 0.370 0.032 !       1.41 eA-3
C125 0.044 0.063 0.493 !       1.37 eA-3
C126 0.825 0.698 0.527 !       1.36 eA-3
C127 0.683 0.320 0.050 !       1.36 eA-3
C128 0.621 0.282 0.006 !       1.34 eA-3
C129 0.675 0.280 0.471 !       1.33 eA-3
Q130 0.848 0.748 0.454 !       1.32 eA-3
C131 0.026 0.078 0.503 !       1.31 eA-3
Q132 0.102 0.250 0.062 !       1.30 eA-3
C133 0.125 0.406 0.495 !       1.30 eA-3
Q134 0.703 0.203 0.502 !       1.30 eA-3
C135 0.051 0.141 0.081 !       1.28 eA-3
Q136 0.633 0.223 0.438 !       1.28 eA-3
C137 0.461 0.636 0.478 !       1.27 eA-3
C138 0.150 0.199 0.065 !       1.25 eA-3
C139 0.054 0.188-0.002 !       1.25 eA-3
C140 0.891 0.672 0.501 !       1.24 eA-3
C141 0.829 0.797 0.006 !       1.23 eA-3
C142 0.548 0.236 0.485 !       1.22 eA-3
C143 0.433 0.656 0.511 !       1.22 eA-3
C144 0.057 0.125 0.005 !       1.20 eA-3
C145 0.644 0.363 0.968 !       1.20 eA-3
C146 0.501 0.553 0.466 !       1.20 eA-3
C147 0.547 0.320 0.028 !       1.20 eA-3
C148 0.019 1.004 0.388 !       1.20 eA-3
C149 0.840 0.699 0.402 !       1.20 eA-3
Q150 0.942 0.870 0.330 !       1.19 eA-3
Q151 0.999 0.436 0.004 !       1.19 eA-3
Q152 0.472 0.066 0.437 !       1.18 eA-3
C153 0.438 0.500 0.501 !       1.18 eA-3
Q154 0.469 0.484-0.002 !       1.18 eA-3
C155 0.450 0.737 0.439 !       1.17 eA-3
C156 0.954 0.927 0.113 !       1.17 eA-3
Q157 0.480 0.399 0.301 !       1.15 eA-3
C158 0.473 0.559 0.457 !       1.15 eA-3
Q159 0.458 0.484 0.806 !       1.14 eA-3
Q160 0.695 0.344-0.003 !       1.14 eA-3
C161 0.697 0.175 0.548 !       1.14 eA-3
Q162 0.894 0.578 0.500 !       1.14 eA-3
C163 0.450 0.731 0.563 !       1.13 eA-3
C164 0.500 0.504 0.406 !       1.13 eA-3
C165 0.012 0.031 0.001 !       1.13 eA-3
Q166 0.333 0.672 0.509 !       1.13 eA-3
C167 0.831 0.892 0.031 !       1.13 eA-3
Q168 0.477 0.590 0.051 !       1.12 eA-3
C169 0.679 0.343-0.002 !       1.12 eA-3
Q170 0.847 0.779 0.588 !       1.12 eA-3
Q171 0.356 0.706 0.454 !       1.12 eA-3
C172 0.574 0.261 0.473 !       1.12 eA-3
C173 0.489 0.497 0.793 !       1.11 eA-3
C174 0.953 0.870 0.121 !       1.11 eA-3
C175 0.511 0.991 0.469 !       1.11 eA-3
Q176 0.461 0.719 0.904 !       1.11 eA-3
Q177 0.785 0.656 0.502 !       1.11 eA-3
C178 0.988 0.048 0.500 !       1.11 eA-3
Q179 0.429 0.491 0.048 !       1.11 eA-3
Q180 0.841 0.828 0.465 !       1.11 eA-3
Q181 0.374 0.656 0.501 !       1.10 eA-3
C182 0.508 0.966 0.490 !       1.10 eA-3
C183 0.488 0.750 0.505 !       1.10 eA-3
C184 0.906 0.750 0.500 !       1.10 eA-3
C185 0.484 0.552 0.421 !       1.10 eA-3
C186 0.965 0.961 0.970 !       1.09 eA-3
Q187 0.344 0.782 0.044 !       1.09 eA-3
C188 0.461 0.735 0.001 !       1.09 eA-3
Q189 0.555 0.339 0.144 !       1.09 eA-3
C190 0.487 0.640 0.448 !       1.09 eA-3
C191 0.429 0.500 0.003 !       1.08 eA-3
C192 0.646 0.422-0.001 !       1.08 eA-3
Q193 0.973 0.773 0.034 !       1.07 eA-3
Q194 0.602 0.250 0.000 !       1.07 eA-3
Q195 0.941 0.886 0.391 !       1.06 eA-3
Q196 0.922 0.955 0.891 !       1.06 eA-3
Q197 0.621 0.203-0.006 !       1.06 eA-3
C198 0.979 0.890-0.004 !       1.06 eA-3
C199 0.586 0.450 0.966 !       1.06 eA-3
;
_refine_diff_density_max         0.600
_refine_diff_density_min         -0.574
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     828
_refine_ls_number_reflns         10817
_refine_ls_number_restraints     714
_refine_ls_restrained_S_all      0.974
_refine_ls_R_factor_all          0.2405
_refine_ls_R_factor_gt           0.0986
_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^)+(0.1368P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2278
_refine_ls_wR_factor_ref         0.2871
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4187
_reflns_number_total             10817
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt00415d2.cif
_cod_data_source_block           zhouj190108_0m_a_sq
_cod_depositor_comments          'Adding full bibliography for 7703625.cif.'
_cod_original_cell_volume        11968(22)
_cod_database_code               7703625
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.940
_shelx_estimated_absorpt_t_min   0.923
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9
\\sim C2BA \\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 C41 \\sim C42 \\sim
C43 \\sim C44 \\sim C45 \\sim C46 \\sim C47 \\sim C48 \\sim C49 \\sim C50 \\sim
C51 \\sim C52 \\sim C53 \\sim C54 \\sim C55 \\sim C56 \\sim C57 \\sim C60 \\sim
C58 \\sim C62 \\sim C135 \\sim C59 \\sim C61 \\sim C10 \\sim C0AA \\sim C1AA
\\sim C3AA \\sim C2AA \\sim C4AA \\sim C5AA \\sim C6AA \\sim C7AA \\sim C8AA
\\sim C0BA \\sim C9AA \\sim C1BA \\sim C3BA \\sim C4BA \\sim N39 \\sim N1 \\sim
N2 \\sim N3 \\sim N4 \\sim N5 \\sim N6 \\sim N7: within 1.7A with sigma of 0.02
and sigma for terminal atoms of 0.04
Uanis(C3BA) \\sim Ueq, Uanis(C4BA) \\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C10)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Sof(C18)=Sof(H18)=Sof(C19)=Sof(H19)=Sof(C20)=Sof(H20)=Sof(C1AA)=Sof(H1AA)=1-
 FVAR(1)
 Sof(C14)=Sof(H14)=Sof(C15)=Sof(H15)=Sof(C16)=Sof(H16)=Sof(C0AA)=Sof(H0AA)=
 FVAR(1)
 Sof(C5)=Sof(H5)=Sof(C6)=Sof(H6)=Sof(C7)=Sof(H7)=Sof(C2AA)=Sof(H2AA)=1-FVAR(2)
 Sof(C8)=Sof(H8)=Sof(C2BA)=Sof(H2BA)=Sof(C11)=Sof(H11)=Sof(C3AA)=Sof(H3AA)=
 FVAR(2)
 Sof(C4AA)=Sof(H4AA)=Sof(C5AA)=Sof(H5AA)=Sof(C6AA)=Sof(H6AA)=Sof(C7AA)=
 Sof(H7AA)=1-FVAR(3)
 Sof(C28)=Sof(H28)=Sof(C29)=Sof(H29)=Sof(C31)=Sof(H31)=Sof(C32)=Sof(H32)=FVAR(3)
 Sof(C36)=Sof(H36)=Sof(C42)=Sof(H42)=Sof(C135)=Sof(H135)=Sof(C8AA)=Sof(H8AA)=1-
 FVAR(4)
 Sof(C35)=Sof(H35)=Sof(C0BA)=Sof(H0BA)=Sof(C9AA)=Sof(H9AA)=Sof(C1BA)=Sof(H1BA)=
 FVAR(4)
 Sof(C37)=Sof(H37)=Sof(C10)=Sof(H10)=1-FVAR(5)
 Sof(C3BA)=Sof(H3BA)=Sof(C4BA)=Sof(H4BA)=FVAR(5)
4.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C8(H8), C2BA(H2BA), C11(H11),
 C14(H14), C15(H15), C16(H16), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22),
  C23(H23), C24(H24), C25(H25), C26(H26), C28(H28), C29(H29), C31(H31),
 C32(H32), C35(H35), C36(H36), C37(H37), C38(H38), C42(H42), C44(H44), C46(H46),
  C47(H47), C50(H50), C51(H51), C52(H52), C55(H55), C56(H56), C57(H57),
 C62(H62), C135(H135), C59(H59), C61(H61), C10(H10), C0AA(H0AA), C1AA(H1AA),
 C3AA(H3AA), C2AA(H2AA), C4AA(H4AA), C5AA(H5AA), C6AA(H6AA), C7AA(H7AA),
 C8AA(H8AA), C0BA(H0BA), C9AA(H9AA), C1BA(H1BA), C3BA(H3BA), C4BA(H4BA)
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'