NiMOF-derived oxygen vacancy rich NiO with excellent capacitance and ORR/OER activities as a cathode material for Zn-based hybrid batteries.
Xu, Dandan; Huang, Qianqian; Xu, Xinxin; Sang, Xiaoguang; Dalton transactions (Cambridge, England : 2003) 49 (2020) 12441–12449; doi:10.1039/d0dt01153c

data_7705181
_publ_section_title
;
 NiMOF-derived oxygen vacancy rich NiO with excellent capacitance and
 ORR/OER activities as a cathode material for Zn-based hybrid batteries.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12441
_journal_page_last               12449
_journal_paper_doi               10.1039/d0dt01153c
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         '0.5(C50 H48 N4 Ni4 O22 S4), 2(H2 O)'
_chemical_formula_sum            'C25 H28 N2 Ni2 O13 S2'
_chemical_formula_weight         746.03
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2020-08-11
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-08-12 deposited with the CCDC.	2020-08-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.198(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.3634(7)
_cell_length_b                   10.5517(3)
_cell_length_c                   16.4604(6)
_cell_measurement_reflns_used    15561
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.4130
_cell_measurement_theta_min      3.7010
_cell_volume                     3212.8(2)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_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      293(2)
_diffrn_detector_area_resol_mean 7.9
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measurement_device_type
'SuperNova, Single source at offset/far, EosS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0448
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.938
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            5888
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.938
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.629
_diffrn_reflns_theta_min         3.653
_diffrn_source                   'microfocus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.366
_exptl_absorpt_correction_T_max  0.860
_exptl_absorpt_correction_T_min  0.795
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_refine_diff_density_max         2.803
_refine_diff_density_min         -3.177
_refine_diff_density_rms         0.162
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.170
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     215
_refine_ls_number_reflns         5888
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.170
_refine_ls_R_factor_all          0.0643
_refine_ls_R_factor_gt           0.0600
_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^)+(0.0504P)^2^+25.1720P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1751
_refine_ls_wR_factor_ref         0.1774
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5059
_reflns_number_total             5888
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt01153c2.cif
_cod_data_source_block           NiMOF
_cod_depositor_comments          'Adding full bibliography for 7705181.cif.'
_cod_database_code               7705181
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.54
_shelx_estimated_absorpt_t_min   0.21
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.685
 0.315
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
3. Restrained distances
 O6-H6
 0.85 with sigma of 0.02
4. Rigid bond restraints
 O0AA, O1AA
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
O0AA \\sim O1AA: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08
6. Others
 Fixed Sof: H13A(0.5) H13B(0.5) O0AA(0.5) H0AA(0.5) H0AB(0.5) O1AA(0.5)
 H1AA(0.5) H1AB(0.5)
7.a Riding coordinates:
 O0AA(H0AA,H0AB), O1AA(H1AA,H1AB)
7.b Rotating group:
 O5(H5A,H5B)
7.c Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C18(H18A,H18B)
7.d Aromatic/amide H refined with riding coordinates:
 C2(H2), C10(H10), C7(H7), C11(H11), C3(H3), C8(H8)
;
_shelx_res_checksum              68301
_olex2_submission_special_instructions 'No special instructions were received'