A porous cobalt(II)-organic framework exhibiting high room temperature proton conductivity and field-induced slow magnetic relaxation.
Zhou, Yue; Moorthy, Shruti; Wei, Xiao-Qin; Singh, Saurabh Kumar; Tian, Zhengfang; Shao, Dong; Dalton transactions (Cambridge, England : 2003) 52 (2023) 909–918; doi:10.1039/d2dt03383f

data_7711924
_publ_section_title
;
 A porous cobalt(II)-organic framework exhibiting high room temperature
 proton conductivity and field-induced slow magnetic relaxation.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              909
_journal_page_last               918
_journal_paper_doi               10.1039/d2dt03383f
_journal_volume                  52
_journal_year                    2023
_chemical_formula_moiety         'C16 H12 Co N4 O5, 3(H2 O)'
_chemical_formula_sum            'C16 H18 Co N4 O8'
_chemical_formula_weight         453.27
_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
_atom_sites_solution_primary     iterative
_audit_creation_date             2022-09-20
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2022-09-20 deposited with the CCDC.	2022-12-14 downloaded from the CCDC.
;
_cell_angle_alpha                90.342(2)
_cell_angle_beta                 103.096(2)
_cell_angle_gamma                104.310(2)
_cell_formula_units_Z            2
_cell_length_a                   8.8988(6)
_cell_length_b                   9.8033(6)
_cell_length_c                   11.4213(7)
_cell_measurement_reflns_used    5854
_cell_measurement_temperature    123
_cell_measurement_theta_max      23.55
_cell_measurement_theta_min      2.43
_cell_volume                     938.31(10)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      123
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1124
_diffrn_reflns_av_unetI/netI     0.0517
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            36256
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.711
_diffrn_reflns_theta_min         2.149
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.968
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6289
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1288 before and 0.0765 after correction.
The Ratio of minimum to maximum transmission is 0.8438.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'metallic reddish red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_description       block
_exptl_crystal_F_000             466
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.543
_refine_diff_density_min         -0.896
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         3568
_refine_ls_number_restraints     182
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0966
_refine_ls_R_factor_gt           0.0724
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1209P)^2^+2.3597P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1919
_refine_ls_wR_factor_ref         0.2111
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2733
_reflns_number_total             3568
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt03383f2.cif
_cod_data_source_block           123
_cod_depositor_comments
'Adding full bibliography for 7711924--7711927.cif.'
_cod_database_code               7711924
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.893
_shelx_estimated_absorpt_t_min   0.868
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H8A,H8B} of O8, {H7A,H7B} of O7, All N(H) groups
 At 1.5 times of:
  {H6A,H6B} of O6, {H9B,H9C} of O9, {H3A,H3B} of O3
2. Restrained distances
 H9B_$1-H2_$2
 2.1 with sigma of 0.02
 O1-C14 \\sim O1-C14A
 with sigma of 0.02
 O2-C14 \\sim O2A-C14A
 with sigma of 0.02
 N3-C9 \\sim N3A-C9A
 with sigma of 0.02
 N3-C13 \\sim N3A-C13A
 with sigma of 0.02
 N4-C9 \\sim N4A-C9A
 with sigma of 0.02
 N4-C11 \\sim N4A-C11A
 with sigma of 0.02
 C12-C14 \\sim C12A-C14A
 with sigma of 0.04
 C3-C12 \\sim C3A-C12A
 with sigma of 0.02
 C3-C14 \\sim C3A-C14A
 with sigma of 0.02
 C3-C17 \\sim C3A-C17A
 with sigma of 0.02
 C9-C11 \\sim C9A-C11A
 with sigma of 0.04
 C11-C12 \\sim C11A-C12A
 with sigma of 0.02
 C11-C13 \\sim C11A-C13A
 with sigma of 0.02
 C13-C17 \\sim C13A-C17A
 with sigma of 0.04
 C14-C17 \\sim C14A-C17A
 with sigma of 0.04
 C13-C15 \\sim C13A-C15A
 with sigma of 0.02
 C3-C11 \\sim C3A-C11A
 with sigma of 0.04
 C3-C15 \\sim C3A-C15A
 with sigma of 0.04
 C15-C17 \\sim C15A-C17A
 with sigma of 0.02
 C9-C13 \\sim C9A-C13A
 with sigma of 0.04
 C11-C15 \\sim C11A-C15A
 with sigma of 0.04
 O1-O2 \\sim O1-O2A
 with sigma of 0.04
 C12-C13 \\sim C12A-C13A
 with sigma of 0.04
 O1-C3 \\sim O1-C3A
 with sigma of 0.04
 C12-C17 \\sim C12A-C17A
 with sigma of 0.04
 O2-C3 \\sim O2A-C3A
 with sigma of 0.04
 N3-N4 \\sim N3A-N4A
 with sigma of 0.04
 N3-C11 \\sim N3A-C11A
 with sigma of 0.04
 N3-C15 \\sim N3A-C15A
 with sigma of 0.04
 N4-C12 \\sim N4A-C12A
 with sigma of 0.04
 N4-C13 \\sim N4A-C13A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(O2) \\sim Ueq, Uanis(N3) \\sim Ueq, Uanis(N4) \\sim Ueq, Uanis(C3) \\sim
Ueq, Uanis(C9) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C12) \\sim Ueq,
Uanis(C13) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C17)
\\sim Ueq, Uanis(C14A) \\sim Ueq, Uanis(O2A) \\sim Ueq, Uanis(C3A) \\sim Ueq,
Uanis(C12A) \\sim Ueq, Uanis(C17A) \\sim Ueq, Uanis(C15A) \\sim Ueq,
Uanis(C13A) \\sim Ueq, Uanis(C11A) \\sim Ueq, Uanis(N4A) \\sim Ueq, Uanis(C9A)
\\sim Ueq, Uanis(N3A) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(O8) \\sim Ueq, Uanis(O7) \\sim Ueq, Uanis(O6) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(O2) = Uanis(N3) = Uanis(N4) = Uanis(C3) = Uanis(C9) = Uanis(C11) =
Uanis(C12) = Uanis(C13) = Uanis(C14) = Uanis(C15) = Uanis(C17) = Uanis(C14A) =
Uanis(O2A) = Uanis(C3A) = Uanis(C12A) = Uanis(C17A) = Uanis(C15A) = Uanis(C13A)
= Uanis(C11A) = Uanis(N4A) = Uanis(C9A) = Uanis(N3A)
Uanis(O8) = Uanis(O7) = Uanis(O6)
4. Others
 Sof(C14A)=Sof(O2A)=Sof(C3A)=Sof(C12A)=Sof(H12A)=Sof(C17A)=Sof(H17A)=Sof(C15A)=
 Sof(H15A)=Sof(C13A)=Sof(C11A)=Sof(N4A)=Sof(C9A)=Sof(H9A)=Sof(N3A)=Sof(H3AA)=1-
 FVAR(1)
 Sof(O2)=Sof(N3)=Sof(H3)=Sof(N4)=Sof(C3)=Sof(C9)=Sof(H9)=Sof(C11)=Sof(C12)=
 Sof(H12)=Sof(C13)=Sof(C14)=Sof(C15)=Sof(H15)=Sof(C17)=Sof(H17)=FVAR(1)
 Fixed Sof: O7(0.5) H7A(0.5) H7B(0.5) O8(0.5) H8A(0.5) H8B(0.5)
5.a Riding coordinates:
 O6(H6A,H6B), O7(H7A,H7B), O8(H8A,H8B)
5.b Free rotating group:
 O9(H9B,H9C)
5.c Rotating group:
 O3(H3A,H3B)
5.d Aromatic/amide H refined with riding coordinates:
 N2(H2), N3(H3), C2(H2A), C5(H5), C9(H9), C10(H10), C12(H12), C15(H15),
 C16(H16), C17(H17), C12A(H12A), C17A(H17A), C15A(H15A), C9A(H9A), N3A(H3AA)
;
_shelx_res_checksum              41725
_olex2_submission_special_instructions 'No special instructions were received'