Five novel MOFs with various dimensions as efficient catalysts for oxygen evolution reactions
Ren, Zhu-Meng; Wang, Lu-Lu; Wang, Jin-Miao; Zhu, Bin; Gao, Qiang; Wang, Mei; Shao, Feng; Fan, Yu-Hua; CrystEngComm 23 (2021) 5475–5480; doi:10.1039/D1CE00762A

data_7243158
_publ_section_title
;
 Five novel MOFs with various dimensions as efficient catalysts for oxygen
 evolution reactions
;
_journal_issue                   32
_journal_name_full               CrystEngComm
_journal_page_first              5475
_journal_page_last               5480
_journal_paper_doi               10.1039/D1CE00762A
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C23 H15 N3 Ni O5'
_chemical_formula_sum            'C23 H15 N3 Ni O5'
_chemical_formula_weight         472.09
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2020-08-03
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-09-07 deposited with the CCDC.	2021-07-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.7820(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.1164(4)
_cell_length_b                   16.1174(5)
_cell_length_c                   14.7873(5)
_cell_measurement_reflns_used    4660
_cell_measurement_temperature    150
_cell_measurement_theta_max      25.749
_cell_measurement_theta_min      2.550
_cell_volume                     2941.59(16)
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_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      150.0
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'D8 VENTURE'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0772
_diffrn_reflns_av_unetI/netI     0.0732
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22392
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.431
_diffrn_reflns_theta_min         1.934
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.689
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6654
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0860 before and 0.0566 after correction. The Ratio of minimum to maximum transmission is 0.8927. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.066
_exptl_crystal_description       block
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;
TITL 0802zghy1_0m_a.res in P2(1)/n
CELL   13.1164   16.1174   14.7873     90.00    109.78     90.00
SPGR P21/n
C101 0.190 0.549 0.426 !       7.09 eA-3
C102 0.810 0.451 0.574 !       7.09 eA-3
C103 0.668 0.787 0.419 !       5.20 eA-3
C104 0.877 0.238 0.233 !       4.44 eA-3
C105 0.489 0.973 0.140 !       4.41 eA-3
C106 0.753 0.714 0.426 !       4.21 eA-3
C107 0.811 0.455 0.379 !       4.02 eA-3
C108 0.659 0.136 0.137 !       4.00 eA-3
C109 0.049 0.343 0.233 !       3.99 eA-3
C110 0.076 0.296 0.269 !       3.55 eA-3
C111 0.686 0.718 0.264 !       3.47 eA-3
C112 0.732 0.172 0.150 !       3.42 eA-3
C113 0.452 0.097 0.003 !       3.41 eA-3
C114 0.171 0.311 0.474 !       3.07 eA-3
C115 0.197 0.724 0.605 !       2.65 eA-3
C116 0.831 0.655 0.477 !       2.24 eA-3
C117 0.783 0.634 0.289 !       2.17 eA-3
Q118 0.645 0.083 0.348 !       1.42 eA-3
Q119 0.575 0.141 0.311 !       1.41 eA-3
C120 0.867 0.423 0.404 !       1.09 eA-3
C121 0.260 0.274 0.516 !       1.06 eA-3
Q122 0.996 0.406 0.810 !       1.04 eA-3
Q123 0.500 0.638 0.107 !       1.03 eA-3
C124 0.531 0.047 0.091 !       1.01 eA-3
Q125 0.427 0.836 0.330 !       1.00 eA-3
C126 0.670 0.940 0.045 !       0.99 eA-3
Q127 0.499 0.855 0.563 !       0.99 eA-3
Q128 0.332 0.137 0.627 !       0.91 eA-3
Q129 0.357 0.484 0.578 !       0.90 eA-3
C130 0.639 0.728 0.192 !       0.87 eA-3
Q131 0.728 0.437 0.372 !       0.87 eA-3
C132 0.966 0.362 0.261 !       0.86 eA-3
C133 0.886 0.282 0.168 !       0.85 eA-3
Q134 0.735 0.999 0.647 !       0.84 eA-3
Q135 0.082 0.975 0.770 !       0.83 eA-3
Q136 0.151 0.609 0.431 !       0.83 eA-3
C137 0.825 0.353 0.423 !       0.83 eA-3
C138 0.264 0.264 0.768 !       0.82 eA-3
C139 0.496 0.893 0.917 !       0.82 eA-3
C140 0.716 0.681 0.202 !       0.79 eA-3
C141 0.080 0.519 0.383 !       0.78 eA-3
C142 0.298 0.282 0.812 !       0.78 eA-3
C143 0.621 0.034 0.121 !       0.77 eA-3
C144 0.914 0.513 0.510 !       0.77 eA-3
Q145 0.758 0.628 0.459 !       0.77 eA-3
C146 0.163 0.573 0.674 !       0.76 eA-3
Q147 0.899 0.267 0.049 !       0.75 eA-3
Q148 0.837 0.235 0.018 !       0.74 eA-3
Q149 0.568 0.687 0.187 !       0.74 eA-3
Q150 0.485 0.780 0.522 !       0.74 eA-3
C151 0.729 0.203 0.315 !       0.73 eA-3
C152 0.014 0.692 0.705 !       0.73 eA-3
Q153 0.886 0.310 0.035 !       0.73 eA-3
C154 0.467 0.890 0.948 !       0.72 eA-3
Q155 0.816 0.921 0.073 !       0.72 eA-3
C156 0.462 0.818 0.143 !       0.72 eA-3
Q157 0.064 0.221 0.296 !       0.72 eA-3
Q158 0.271 0.841 0.034 !       0.71 eA-3
Q159 0.850 0.862 0.060 !       0.71 eA-3
Q160 0.019 0.499 0.299 !       0.70 eA-3
Q161 0.404 0.016 0.206 !       0.70 eA-3
Q162 0.281 0.154 0.126 !       0.69 eA-3
Q163 0.890 0.864 0.931 !       0.69 eA-3
Q164 0.357 0.279 0.217 !       0.69 eA-3
Q165 0.621 0.719 0.384 !       0.69 eA-3
Q166 0.224 0.903 0.198 !       0.68 eA-3
Q167 0.186 0.678 0.423 !       0.68 eA-3
Q168 0.586 0.075 0.498 !       0.68 eA-3
C169 0.874 0.483 0.443 !       0.67 eA-3
C170 0.906 0.687 0.477 !       0.67 eA-3
C171 0.684 0.012 0.151 !       0.66 eA-3
C172 0.875 0.323 0.399 !       0.66 eA-3
Q173 0.202 0.104 0.724 !       0.66 eA-3
Q174 0.655 0.032 0.291 !       0.65 eA-3
Q175 0.983 0.140 0.886 !       0.65 eA-3
C176 0.936 0.425 0.372 !       0.65 eA-3
Q177 0.410 0.620 0.702 !       0.65 eA-3
Q178 0.045 0.423 0.677 !       0.65 eA-3
Q179 0.125 0.168 0.070 !       0.64 eA-3
Q180 0.624 0.646 0.017 !       0.64 eA-3
C181 0.613 0.143 0.866 !       0.64 eA-3
Q182 0.601 0.327 0.333 !       0.64 eA-3
Q183 0.529 0.893 0.750 !       0.64 eA-3
C184 0.972 0.332 0.173 !       0.63 eA-3
Q185 0.312 0.817 0.637 !       0.63 eA-3
Q186 0.547 0.219 0.097 !       0.63 eA-3
Q187 0.189 0.126 0.693 !       0.62 eA-3
C188 0.987 0.271 0.281 !       0.62 eA-3
Q189 0.769 0.402 0.157 !       0.62 eA-3
Q190 0.942 0.314 0.006 !       0.61 eA-3
Q191 0.344 0.775 0.092 !       0.61 eA-3
C192 0.219 0.457 0.686 !       0.61 eA-3
Q193 0.922 0.926 0.925 !       0.61 eA-3
Q194 0.672 0.157 0.281 !       0.60 eA-3
Q195 0.704 0.310 0.375 !       0.60 eA-3
C196 0.591 0.947 0.189 !       0.60 eA-3
Q197 0.577 0.749 0.627 !       0.60 eA-3
Q198 0.387 0.739 0.066 !       0.60 eA-3
Q199 0.283 0.563 0.437 !       0.60 eA-3
;
_refine_diff_density_max         0.748
_refine_diff_density_min         -0.748
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         5883
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0914
_refine_ls_R_factor_gt           0.0625
_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^)+(0.0642P)^2^+7.1267P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1566
_refine_ls_wR_factor_ref         0.1724
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4281
_reflns_number_total             5883
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce00762a2.cif
_cod_data_source_block           0802zghy1_0m_sq
_cod_depositor_comments
'Adding full bibliography for 7243154--7243158.cif.'
_cod_database_code               7243158
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.966
_shelx_estimated_absorpt_t_min   0.904
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Rotating group:
 O1(H1A,H1B)
2.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C3(H3), C12(H12), C15(H15), C7(H7), C8(H8), C16(H16), C18(H18),
 C17(H17), C23(H23), C22(H22), C21(H21), C20(H20)
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'