A Multifunctional Cobalt-Organic Framework for Proton Conduction and Selective Sensing of Fe3+ Ions
Zhang, Wen-Sha; Wang, Guang-Qing; Wang, Yu-Xin; Yang, Yan-Li; Bai, Xue; Cui, Hong; Lu, Ying; Liu, Shuxia; Dalton Transactions  (2023) –; doi:10.1039/D3DT00259D

data_7712411
_publ_section_title
;
 A Multifunctional Cobalt-Organic Framework for Proton Conduction and
 Selective Sensing of Fe3+ Ions
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT00259D
_journal_year                    2023
_chemical_formula_moiety         'C58 H44 Co6 N10 O25, H2 O'
_chemical_formula_sum            'C58 H46 Co6 N10 O26'
_chemical_formula_weight         1648.59
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2021-11-05
_audit_creation_method
;
Olex2 1.3
(compiled 2019.09.11 svn.r3662 for OlexSys, GUI svn.r5938)
;
_audit_update_record
;
2021-11-06 deposited with the CCDC.	2023-02-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.6006(12)
_cell_length_b                   29.178(3)
_cell_length_c                   37.483(4)
_cell_measurement_reflns_used    9750
_cell_measurement_temperature    291.14
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.50
_cell_volume                     12687(2)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/1 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      291.14
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0345
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            57460
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.063
_diffrn_reflns_theta_max         25.063
_diffrn_reflns_theta_min         2.308
_exptl_absorpt_coefficient_mu    1.626
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5001
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.726
_exptl_crystal_description       block
_exptl_crystal_F_000             6640
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.294
_refine_diff_density_min         -0.945
_refine_diff_density_rms         0.091
_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     909
_refine_ls_number_reflns         11193
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.134
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0429
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0437P)^2^+46.2712P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1015
_refine_ls_wR_factor_ref         0.1087
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9319
_reflns_number_total             11193
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt00259d2.cif
_cod_data_source_block           88
_cod_database_code               7712411
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_max   0.792
_shelx_estimated_absorpt_t_min   0.600
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C13) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C5) \\sim
Ueq, Uanis(C4) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(O9)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O26) \\sim Ueq, Uanis(O3) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.01
3.a Free rotating group:
 O26(H,HA)
3.b Rotating group:
 O12(H12A,H12B), O25(H25A,H25B), N1(H1A,H1B), N10(H10A,H10B)
3.c Aromatic/amide H refined with riding coordinates:
 C18(H18), C50(H50), C39(H39), C49(H49), C36(H36), C41(H41), C47(H47),
 C46(H46), C38(H38), C35(H35), C55(H55), C32(H32), C42(H42), C19(H19), C33(H33),
  C10(H10), C22(H22), C53(H53), C9(H9), C56(H56), C25(H25), C52(H52), C21(H21),
 C3(H3), C27(H27), C12(H12), C28(H28), C24(H24), C13(H13), C7(H7), C4(H4),
 C6(H6)
;
_shelx_res_checksum              51663
_shelx_hkl_checksum              50584
_olex2_submission_special_instructions 'No special instructions were received'