A highly hydrogen-bonded {Cu2Co} cyanide complex exhibiting high room-temperature proton conduction
Cai, Qi-Juan; Ma, Lu-Yao; Zhang, Kun-Hua; Dong, Fu-Wan; Sun, Ao-Na; Yang, Jiong; Shao, Dong; CrystEngComm 27 (2025) 5788–5792; doi:10.1039/D5CE00674K

data_7250755
_publ_section_title
;
 A highly hydrogen-bonded {Cu2Co} cyanide complex exhibiting high
 room-temperature proton conduction
;
_journal_issue                   35
_journal_name_full               CrystEngComm
_journal_page_first              5788
_journal_page_last               5792
_journal_paper_doi               10.1039/D5CE00674K
_journal_volume                  27
_journal_year                    2025
_chemical_formula_moiety
'0.5(C26 H48 Co Cu2 N14), 0.5(C6 Co N6), 5(H2 O), H3 O'
_chemical_formula_sum            'C16 H37 Co Cu N10 O6'
_chemical_formula_weight         588.02
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2025-03-09
_audit_creation_method
;
Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_audit_update_record
;
2025-03-13 deposited with the CCDC.	2025-08-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.916(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.369(3)
_cell_length_b                   12.237(3)
_cell_length_c                   14.727(4)
_cell_measurement_reflns_used    4346
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30.90
_cell_measurement_theta_min      2.53
_cell_volume                     2580.0(11)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.0644
_diffrn_reflns_av_unetI/netI     0.0670
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9230
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.526
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.517
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.4212
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1631 before and 0.0860 after correction.
The Ratio of minimum to maximum transmission is 0.5645.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            'clear light red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_description       block
_exptl_crystal_F_000             1228
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.308
_refine_diff_density_min         -3.227
_refine_diff_density_rms         0.196
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     185
_refine_ls_number_reflns         2364
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.1113
_refine_ls_R_factor_gt           0.0987
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1593P)^2^+41.1945P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2819
_refine_ls_wR_factor_ref         0.2969
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1932
_reflns_number_total             2364
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce00674k2.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 7250755.cif.'
_cod_original_cell_volume        2580.1(11)
_cod_original_sg_symbol_H-M      C2/m
_cod_database_code               7250755
_shelx_shelxl_version_number     2019/1
_shelx_estimated_absorpt_t_max   0.863
_shelx_estimated_absorpt_t_min   0.827
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 N5-O2
 2.82 with sigma of 0.02
 H4A-N3
 2.16 with sigma of 0.02
 H4B-N5_$1
 2.15 with sigma of 0.02
 H1B-N4
 2.2 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O2 \\sim O3 \\sim O1 \\sim O4: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
4. Others
 Fixed Sof: H4A(0.5) H4B(0.5)
5.a Riding coordinates:
 O2(H2A,H2B), O3(H3A,H3B)
5.b Free rotating group:
 O1(H1A,H1B), O4(H4A,H4B)
5.c Ternary CH refined with riding coordinates:
 N7(H7), N8(H8)
5.d Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B),
 C12(H12A,H12B)
;
_shelx_res_checksum              49490
_olex2_submission_special_instructions 'No special instructions were received'