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_4518584
_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 Co4 N2 O20, 5(H2 O), C3 H7 N O'
_chemical_formula_sum            'C31 H39 Co4 N3 O26'
_chemical_formula_weight         1105.37
_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             2020-12-10
_audit_creation_method
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6226)
;
_cell_angle_alpha                78.9610(10)
_cell_angle_beta                 83.9550(10)
_cell_angle_gamma                81.2960(10)
_cell_formula_units_Z            1
_cell_length_a                   8.8528(2)
_cell_length_b                   11.1412(3)
_cell_length_c                   11.3379(3)
_cell_measurement_reflns_used    6741
_cell_measurement_temperature    170.0
_cell_measurement_theta_max      26.39
_cell_measurement_theta_min      2.38
_cell_volume                     1081.57(5)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_diffrn_ambient_temperature      170.0
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.991
_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  0.0299
_diffrn_reflns_av_unetI/netI     0.0356
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12544
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.396
_diffrn_reflns_theta_min         2.381
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    1.602
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6409
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0651 before and 0.0438 after correction.
The Ratio of minimum to maximum transmission is 0.8598.
The \l/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.697
_exptl_crystal_description       block
_exptl_crystal_F_000             562
_refine_diff_density_max         0.956
_refine_diff_density_min         -0.734
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     383
_refine_ls_number_reflns         4374
_refine_ls_number_restraints     269
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0393
_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^)+(0.0426P)^2^+3.1974P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0988
_refine_ls_wR_factor_ref         0.1052
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3777
_reflns_number_total             4374
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ao1c00574_si_002.cif
_cod_data_source_block           co-1
_cod_database_code               4518584
_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 C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 C17-O14
 1.2 with sigma of 0.02
 O15-C18 = O14-C17
 1.2 with sigma of 0.01
 O15-N3
 2.4 with sigma of 0.02
 N2-C15 = N2-C16 = N2-C17
 1.48 with sigma of 0.02
 N2-C15 = N2-C17 = N2-C16
 1.48 with sigma of 0.01
 N2-C17 = N3-C18 = N2-C16 = N3-C20 = N2-C15 = N3-C19
 1.48 with sigma of 0.01
 C20-C19
 2.5 with sigma of 0.02
 C18-C20
 2.5 with sigma of 0.02
 Co2-H9A \\sim Co2-H9B
 with sigma of 0.02
3. Restrained planarity
 N2, O14, C17, C15, C16
 with sigma of 0.01
 C20, N3, C18, C19, O15
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
C17 \\sim O14 \\sim N2 \\sim C15 \\sim C16: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
C20 \\sim O15 \\sim C18 \\sim N3 \\sim C19 \\sim C16 \\sim O14 \\sim C17 \\sim
N2 \\sim C15: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
Uanis(N2) \\sim Ueq, Uanis(O14) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C15)
\\sim Ueq, Uanis(C16) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C17) \\sim Ueq, Uanis(O14) \\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(C15)
\\sim Ueq, Uanis(C16) \\sim Ueq: with sigma of 0.001 and sigma for terminal
atoms of 0.002
Uanis(C16) \\sim Ueq, Uanis(O14) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(N2)
\\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(O15) \\sim Ueq,
Uanis(C18) \\sim Ueq, Uanis(N3) \\sim Ueq, Uanis(C19) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(O13) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O17) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O16) \\sim Ueq, Uanis(O17) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 C17, O14, N2, C15, C16
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C16, O14, C17, N2, C15, C20, O15, C18, N3, C19
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O16, O17
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
6. Others
 Sof(O15)=Sof(C18)=Sof(H18)=Sof(N3)=Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(H19C)=
 Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H20C)=0.5*(1-FVAR(2))
 Sof(O14)=Sof(N2)=Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(H15C)=Sof(C16)=Sof(H16A)=
 Sof(H16B)=Sof(H16C)=Sof(C17)=Sof(H17)=0.5*FVAR(2)
 Fixed Sof: O12(0.5) H12A(0.5) H12B(0.5) O16(0.5) H16D(0.5) H16E(0.5)
 O13(0.25) H13A(0.25) H13B(0.25) O17(0.25) H17A(0.25) H17B(0.25)
7.a Riding coordinates:
 O10(H10A,H10B), O11(H11A,H11B), O12(H12A,H12B), O16(H16D,H16E), C15(H15A,H15B,
 H15C), C16(H16A,H16B,H16C), O13(H13A,H13B), C19(H19A,H19B,H19C), C20(H20A,H20B,
 H20C), O17(H17A,H17B)
7.b Free rotating group:
 O9(H9A,H9B)
7.c Ternary CH refined with riding coordinates:
 O1(H1)
7.d Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C3(H3), C6(H6), C8(H8), C14(H14), C17(H17), C18(H18)
;
_shelx_res_checksum              54136
_shelx_hkl_checksum              31048
_olex2_submission_special_instructions 'No special instructions were received'