Different Phenomena in Magnetic/Electrical Properties of Co(II) and Ni(II) Isomorphous MOFs
Li, Shi-Fen; Wang, Quan; Li, Ye-Ping; Geng, Xiao; Zhao, LiJia; He, Mei; Du, Lin; Zhao, Qi-Hua; ACS Omega  (2021) –; doi:10.1021/acsomega.1c00574

data_4518583
_publ_section_title
;
 Different Phenomena in Magnetic/Electrical Properties of Co(II) and
 Ni(II) Isomorphous MOFs
;
_journal_name_full               'ACS Omega'
_journal_paper_doi               10.1021/acsomega.1c00574
_journal_year                    2021
_chemical_formula_moiety         'C28 H22 N2 Ni4 O20, 3.5(H2 O)'
_chemical_formula_sum            'C28 H29 N2 Ni4 O23.5'
_chemical_formula_weight         1004.37
_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   mixed
_audit_creation_date             2021-02-22
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                79.8420(10)
_cell_angle_beta                 84.4110(10)
_cell_angle_gamma                80.1440(10)
_cell_formula_units_Z            1
_cell_length_a                   8.9744(3)
_cell_length_b                   11.0999(3)
_cell_length_c                   11.1627(3)
_cell_measurement_reflns_used    7325
_cell_measurement_temperature    170.0
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      2.86
_cell_volume                     1075.80(5)
_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 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      170.0
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_Laue_measured_fraction_full 0.991
_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       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            12308
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.384
_diffrn_reflns_theta_min         2.423
_exptl_absorpt_coefficient_mu    1.805
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5689
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1204 before and 0.0455 after correction.
The Ratio of minimum to maximum transmission is 0.7632.
The \l/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_description       block
_exptl_crystal_F_000             511
_refine_diff_density_max         1.197
_refine_diff_density_min         -0.734
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         4341
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0335
_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^)+(0.0332P)^2^+2.3210P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0809
_refine_ls_wR_factor_ref         0.0853
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3799
_reflns_number_total             4341
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ao1c00574_si_003.cif
_cod_data_source_block           164b-1
_cod_original_formula_sum        'C28 H29 N2 Ni4 O23.50'
_cod_database_code               4518583
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O11) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Fixed Sof: O11(0.75) H11A(0.75) H11B(0.75)
4.a Riding coordinates:
 O10(H10A,H10B), O11(H11A,H11B), O12(H12A,H12B)
4.b Rotating group:
 O9(H9A,H9B)
4.c Ternary CH refined with riding coordinates:
 O1(H1)
4.d Aromatic/amide H refined with riding coordinates:
 C10(H10), C8(H8), C11(H11), C3(H3), C14(H14), C6(H6)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              46828
_shelx_hkl_checksum              88568
_shelx_fab_checksum              43583
_olex2_submission_special_instructions 'No special instructions were received'