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_7243157
_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         'C27 H22 Mn N4 O5'
_chemical_formula_sum            'C27 H22 Mn N4 O5'
_chemical_formula_weight         537.42
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-09-24
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-01-15 deposited with the CCDC.	2021-07-07 downloaded from the CCDC.
;
_cell_angle_alpha                105.384(2)
_cell_angle_beta                 93.551(2)
_cell_angle_gamma                116.082(2)
_cell_formula_units_Z            2
_cell_length_a                   9.2544(5)
_cell_length_b                   10.3343(6)
_cell_length_c                   14.8355(8)
_cell_measurement_reflns_used    4752
_cell_measurement_temperature    170
_cell_measurement_theta_max      26.392
_cell_measurement_theta_min      2.303
_cell_volume                     1202.28(12)
_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    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      170.0
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0550
_diffrn_reflns_av_unetI/netI     0.0653
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13867
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.485
_diffrn_reflns_theta_min         2.302
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.596
_exptl_absorpt_correction_T_max  0.2602
_exptl_absorpt_correction_T_min  0.2139
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1084 before and 0.0609 after correction. The Ratio of minimum to maximum transmission is 0.8221. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_description       block
_exptl_crystal_F_000             554
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.763
_refine_diff_density_min         -0.527
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         4900
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0826
_refine_ls_R_factor_gt           0.0537
_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^)+(0.0469P)^2^+2.1182P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1211
_refine_ls_wR_factor_ref         0.1430
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3656
_reflns_number_total             4900
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce00762a2.cif
_cod_data_source_block           0924zghy10_0m
_cod_depositor_comments
'Adding full bibliography for 7243154--7243158.cif.'
_cod_database_code               7243157
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.971
_shelx_estimated_absorpt_t_min   0.916
_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. Uiso/Uaniso restraints and constraints
Uanis(C011) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
3.a Aromatic/amide H refined with riding coordinates:
 C10(H10), C7(H7), C4(H4), C15(H15), C12(H12), C3(H3), C16(H16), C23(H23),
 C18(H18), C20(H20), C17(H17), C22(H22), C21(H21)
3.b Idealised Me refined as rotating group:
 C00Z(H00A,H00B,H00C), C010(H01A,H01B,H01C), C011(H01D,H01E,H01F)
;
_olex2_submission_special_instructions 'No special instructions were received'