#------------------------------------------------------------------------------
#$Date: 2025-10-06 11:31:27 +0300 (Mon, 06 Oct 2025) $
#$Revision: 302582 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/25/07/7250755.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7250755
loop_
_publ_author_name
'Cai, Qi-Juan'
'Ma, Lu-Yao'
'Zhang, Kun-Hua'
'Dong, Fu-Wan'
'Sun, Ao-Na'
'Yang, Jiong'
'Shao, Dong'
_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       'φ and ω 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 λ/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/[σ²(Fo²)+(0.1593P)²+41.1945P] where P=(Fo²+2Fc²)/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 > 2σ(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_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_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)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.25555(7) 0.500000 0.24717(6) 0.0220(5) Uani 1 2 d S T P . .
Co1 Co 0.500000 0.500000 0.000000 0.0187(5) Uani 1 4 d S T P . .
N1 N 0.3958(6) 0.500000 0.1713(6) 0.0311(18) Uani 1 2 d S T P . .
N2 N 0.500000 0.7480(8) 0.000000 0.043(2) Uani 1 2 d S T P . .
N3 N 0.6842(5) 0.500000 0.1197(5) 0.0299(18) Uani 1 2 d DS T P . .
N7 N 0.3047(4) 0.3791(5) 0.3311(4) 0.0348(14) Uani 1 1 d . . . . .
H7 H 0.370311 0.368706 0.319699 0.042 Uiso 1 1 calc R U . . .
N8 N 0.1982(4) 0.3799(5) 0.1669(4) 0.0317(13) Uani 1 1 d . . . . .
H8 H 0.133129 0.373147 0.181453 0.038 Uiso 1 1 calc R U . . .
C1 C 0.4344(6) 0.500000 0.1075(6) 0.0230(18) Uani 1 2 d S T P . .
C2 C 0.500000 0.6551(8) 0.000000 0.0243(19) Uani 1 2 d S T P . .
C3 C 0.6160(6) 0.500000 0.0742(5) 0.0194(17) Uani 1 2 d S T P . .
C7 C 0.3542(11) 0.500000 0.4620(8) 0.079(6) Uani 1 2 d S T P . .
H7A H 0.414869 0.499999 0.437662 0.094 Uiso 1 2 calc R U P . .
H7B H 0.364706 0.500001 0.527930 0.094 Uiso 1 2 calc R U P . .
C8 C 0.3035(6) 0.3964(10) 0.4323(6) 0.061(3) Uani 1 1 d . . . . .
H8A H 0.332881 0.334688 0.464503 0.073 Uiso 1 1 calc R U . . .
H8B H 0.239294 0.400668 0.447770 0.073 Uiso 1 1 calc R U . . .
C9 C 0.2552(6) 0.2781(7) 0.2995(8) 0.056(3) Uani 1 1 d . . . . .
H9A H 0.290133 0.214431 0.322181 0.067 Uiso 1 1 calc R U . . .
H9B H 0.193905 0.275724 0.322304 0.067 Uiso 1 1 calc R U . . .
C10 C 0.2462(6) 0.2778(7) 0.1995(8) 0.057(3) Uani 1 1 d . . . . .
H10A H 0.210359 0.214727 0.177107 0.068 Uiso 1 1 calc R U . . .
H10B H 0.307517 0.273857 0.176762 0.068 Uiso 1 1 calc R U . . .
C11 C 0.1953(5) 0.3980(9) 0.0666(5) 0.051(2) Uani 1 1 d . . . . .
H11A H 0.258588 0.401892 0.048646 0.061 Uiso 1 1 calc R U . . .
H11B H 0.164470 0.336536 0.035188 0.061 Uiso 1 1 calc R U . . .
C12 C 0.1450(8) 0.500000 0.0390(7) 0.057(4) Uani 1 2 d S T P . .
H12A H 0.132467 0.500000 -0.026747 0.069 Uiso 1 2 calc R U P . .
H12B H 0.085297 0.499999 0.065169 0.069 Uiso 1 2 calc R U P . .
Co2 Co 0.500000 0.000000 0.500000 0.0673(9) Uani 1 4 d S T P . .
N4 N 0.500000 0.2365(18) 0.500000 0.088(5) Uani 1 2 d DS T P . .
N5 N 0.3137(9) 0.000000 0.3837(8) 0.064(3) Uani 1 2 d DS T P . .
N6 N 0.5996(8) 0.000000 0.3261(8) 0.060(3) Uani 1 2 d S T P . .
C4 C 0.500000 0.1649(10) 0.500000 0.047(3) Uani 1 2 d S T P . .
C5 C 0.3828(7) 0.000000 0.4254(7) 0.036(2) Uani 1 2 d S T P . .
C6 C 0.5674(11) 0.000000 0.3931(11) 0.068(4) Uani 1 2 d S T P . .
O1 O 0.5092(4) 0.3183(6) 0.3283(5) 0.0602(18) Uani 1 1 d G . . . .
H1A H 0.523151 0.385807 0.326912 0.090 Uiso 1 1 d G U . . .
H1B H 0.547756 0.291427 0.369174 0.090 Uiso 1 1 d DG U . . .
O2 O 0.3707(5) 0.000000 0.2082(6) 0.050(2) Uani 1 2 d DS T P . .
H2A H 0.369268 0.000000 0.265639 0.075 Uiso 1 2 d R U P . .
H2B H 0.396185 0.058260 0.191024 0.075 Uiso 1 1 d R U . . .
O3 O 0.4930(4) 0.1692(5) 0.1835(4) 0.0449(14) Uani 1 1 d . . . . .
H3A H 0.472242 0.204229 0.136185 0.067 Uiso 1 1 d R U . . .
H3B H 0.489521 0.214409 0.226945 0.067 Uiso 1 1 d R U . . .
O4 O 0.6190(6) 0.500000 0.3041(6) 0.061(3) Uani 1 2 d GS T P . .
H4A H 0.634458 0.521483 0.252530 0.092 Uiso 0.5 1 d DG U P A -1
H4B H 0.669196 0.481375 0.334444 0.092 Uiso 0.5 1 d DG U P B -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N7 Cu1 N1 91.2(2) . . ?
N7 Cu1 N1 91.2(2) 6_565 . ?
N7 Cu1 N7 94.4(4) 6_565 . ?
N7 Cu1 N8 85.9(3) . . ?
N7 Cu1 N8 85.9(3) 6_565 6_565 ?
N7 Cu1 N8 176.17(19) . 6_565 ?
N7 Cu1 N8 176.17(19) 6_565 . ?
N8 Cu1 N1 92.6(2) . . ?
N8 Cu1 N1 92.6(2) 6_565 . ?
N8 Cu1 N8 93.5(4) 6_565 . ?
C1 Co1 C1 180.0 5_665 . ?
C1 Co1 C3 89.7(3) 5_665 5_665 ?
C1 Co1 C3 90.3(3) . 5_665 ?
C1 Co1 C3 90.3(3) 5_665 . ?
C1 Co1 C3 89.7(3) . . ?
C2 Co1 C1 90.0 5_665 5_665 ?
C2 Co1 C1 90.0 . . ?
C2 Co1 C1 90.0 5_665 . ?
C2 Co1 C1 90.0 . 5_665 ?
C2 Co1 C2 180.0 . 5_665 ?
C2 Co1 C3 90.000(1) . . ?
C2 Co1 C3 90.000(1) 5_665 . ?
C2 Co1 C3 90.000(1) . 5_665 ?
C2 Co1 C3 90.000(1) 5_665 5_665 ?
C3 Co1 C3 180.0 . 5_665 ?
C1 N1 Cu1 152.0(7) . . ?
Cu1 N7 H7 106.3 . . ?
C8 N7 Cu1 118.0(6) . . ?
C8 N7 H7 106.3 . . ?
C9 N7 Cu1 106.6(5) . . ?
C9 N7 H7 106.3 . . ?
C9 N7 C8 112.5(7) . . ?
Cu1 N8 H8 106.5 . . ?
C10 N8 Cu1 105.5(5) . . ?
C10 N8 H8 106.5 . . ?
C10 N8 C11 114.6(7) . . ?
C11 N8 Cu1 116.6(5) . . ?
C11 N8 H8 106.5 . . ?
N1 C1 Co1 179.8(8) . . ?
N2 C2 Co1 180.0 . . ?
N3 C3 Co1 178.8(7) . . ?
H7A C7 H7B 107.6 . . ?
C8 C7 H7A 108.7 . . ?
C8 C7 H7A 108.7 6_565 . ?
C8 C7 H7B 108.7 . . ?
C8 C7 H7B 108.7 6_565 . ?
C8 C7 C8 114.3(11) . 6_565 ?
N7 C8 C7 111.0(8) . . ?
N7 C8 H8A 109.4 . . ?
N7 C8 H8B 109.4 . . ?
C7 C8 H8A 109.4 . . ?
C7 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
N7 C9 H9A 110.0 . . ?
N7 C9 H9B 110.0 . . ?
H9A C9 H9B 108.4 . . ?
C10 C9 N7 108.4(6) . . ?
C10 C9 H9A 110.0 . . ?
C10 C9 H9B 110.0 . . ?
N8 C10 H10A 110.0 . . ?
N8 C10 H10B 110.0 . . ?
C9 C10 N8 108.7(6) . . ?
C9 C10 H10A 110.0 . . ?
C9 C10 H10B 110.0 . . ?
H10A C10 H10B 108.3 . . ?
N8 C11 H11A 109.3 . . ?
N8 C11 H11B 109.3 . . ?
H11A C11 H11B 108.0 . . ?
C12 C11 N8 111.6(7) . . ?
C12 C11 H11A 109.3 . . ?
C12 C11 H11B 109.3 . . ?
C11 C12 C11 114.8(9) 6_565 . ?
C11 C12 H12A 108.6 6_565 . ?
C11 C12 H12A 108.6 . . ?
C11 C12 H12B 108.6 6_565 . ?
C11 C12 H12B 108.6 . . ?
H12A C12 H12B 107.5 . . ?
C4 Co2 C4 180.0 . 5_656 ?
C5 Co2 C4 90.000(2) . 5_656 ?
C5 Co2 C4 90.000(1) 5_656 5_656 ?
C5 Co2 C4 90.000(1) . . ?
C5 Co2 C4 90.000(2) 5_656 . ?
C5 Co2 C5 180.0 5_656 . ?
C6 Co2 C4 90.000(2) 5_656 5_656 ?
C6 Co2 C4 90.000(2) 5_656 . ?
C6 Co2 C4 90.000(2) . . ?
C6 Co2 C4 90.000(1) . 5_656 ?
C6 Co2 C5 90.6(5) 5_656 5_656 ?
C6 Co2 C5 89.4(5) 5_656 . ?
C6 Co2 C5 90.6(5) . . ?
C6 Co2 C5 89.4(5) . 5_656 ?
C6 Co2 C6 180.0 5_656 . ?
N4 C4 Co2 180.0 . . ?
N5 C5 Co2 178.6(10) . . ?
N6 C6 Co2 174.0(13) . . ?
H1A O1 H1B 104.6 . . ?
H2A O2 H2B 110.2 . . ?
H2A O2 H2B 110.2 . 6 ?
H2B O2 H2B 114.0 . 6 ?
H3A O3 H3B 104.5 . . ?
H4A O4 H4B 106.2 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 2.387(7) . ?
Cu1 N7 2.017(6) 6_565 ?
Cu1 N7 2.017(6) . ?
Cu1 N8 2.017(6) 6_565 ?
Cu1 N8 2.017(6) . ?
Co1 C1 1.911(9) . ?
Co1 C1 1.911(9) 5_665 ?
Co1 C2 1.898(10) . ?
Co1 C2 1.898(10) 5_665 ?
Co1 C3 1.914(8) . ?
Co1 C3 1.914(8) 5_665 ?
N1 C1 1.130(12) . ?
N2 C2 1.137(14) . ?
N3 C3 1.138(12) . ?
N7 H7 0.9800 . ?
N7 C8 1.506(11) . ?
N7 C9 1.480(12) . ?
N8 H8 0.9800 . ?
N8 C10 1.487(11) . ?
N8 C11 1.491(11) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.509(14) 6_565 ?
C7 C8 1.508(14) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.468(19) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.481(12) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
Co2 C4 2.018(13) . ?
Co2 C4 2.018(13) 5_656 ?
Co2 C5 1.930(10) 5_656 ?
Co2 C5 1.930(10) . ?
Co2 C6 1.917(17) 5_656 ?
Co2 C6 1.917(17) . ?
N4 C4 0.88(2) . ?
N5 C5 1.122(16) . ?
N6 C6 1.126(19) . ?
O1 H1A 0.8512 . ?
O1 H1B 0.8486 . ?
O2 H2A 0.8474 . ?
O2 H2B 0.8500 . ?
O2 H2B 0.8500 6 ?
O3 H3A 0.8500 . ?
O3 H3B 0.8500 . ?
O4 H4A 0.8503 . ?
O4 H4B 0.8467 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 N7 C8 C7 -55.1(9) . . . . ?
Cu1 N7 C9 C10 39.6(8) . . . . ?
Cu1 N8 C10 C9 42.6(7) . . . . ?
Cu1 N8 C11 C12 -57.0(7) . . . . ?
N7 C9 C10 N8 -55.9(9) . . . . ?
N8 C11 C12 C11 71.1(11) . . . 6_565 ?
C8 N7 C9 C10 170.4(7) . . . . ?
C8 C7 C8 N7 71.5(13) 6_565 . . . ?
C9 N7 C8 C7 -179.9(8) . . . . ?
C10 N8 C11 C12 179.0(6) . . . . ?
C11 N8 C10 C9 172.3(7) . . . . ?
