#------------------------------------------------------------------------------
#$Date: 2025-12-03 01:18:54 +0100 (Wed 03 de Dec de 2025) $
#$Revision: 304010 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/99/7719953.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_7719953
loop_
_publ_author_name
'Juan, Jen-Wen'
'Ciou, Ji-Ming'
'Hsiang, Yi-Rong'
'Lin, Ya-Fan'
_publ_section_title
;
 Solvent-and metal-gated coordination diversity in a dynamic aminal ligand
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D5DT02405F
_journal_year                    2025
_chemical_formula_moiety         'C22 H24 Co N8 O2, 2(Cl O4), H2 O'
_chemical_formula_sum            'C22 H26 Cl2 Co N8 O11'
_chemical_formula_weight         708.34
_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_block_doi                 10.5517/ccdc.csd.cc2ppr49
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2025-10-06 deposited with the CCDC.	2025-12-02 downloaded from the CCDC.
;
_cell_angle_alpha                111.9120(10)
_cell_angle_beta                 106.1490(10)
_cell_angle_gamma                98.1450(10)
_cell_formula_units_Z            1
_cell_length_a                   9.0344(3)
_cell_length_b                   9.3458(3)
_cell_length_c                   9.7176(3)
_cell_measurement_reflns_used    9931
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      68.19
_cell_measurement_theta_min      5.26
_cell_volume                     702.90(4)
_computing_cell_refinement       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_collection       'Bruker Instrument Service v8.5.0.27'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1743)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2023)'
_computing_structure_refinement  'SHELXL-2019/3 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.0(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker D8 Venture PhotonIII'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0915
_diffrn_reflns_av_unetI/netI     0.0560
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.989
_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       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            16860
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.264
_diffrn_reflns_theta_min         5.260
_exptl_absorpt_coefficient_mu    7.199
_exptl_absorpt_correction_T_max  0.9705
_exptl_absorpt_correction_T_min  0.7531
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS, 1996'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.673
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             363
_exptl_crystal_size_max          0.104
_exptl_crystal_size_mid          0.025
_exptl_crystal_size_min          0.017
_refine_diff_density_max         0.657
_refine_diff_density_min         -0.452
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         2546
_refine_ls_number_restraints     169
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0423
_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)+(0.0833P)²+0.1575P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1161
_refine_ls_wR_factor_ref         0.1164
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2515
_reflns_number_total             2546
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt02405f2.cif
_cod_data_source_block           i19703
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'none' was changed to
'?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
;
_cod_original_cell_volume        702.89(4)
_cod_database_code               7719953
_shelx_shelxl_version_number     2019/3
_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_min   0.521
_shelx_estimated_absorpt_t_max   0.887
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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
Co1 Co 0.500000 0.500000 0.000000 0.01173(18) Uani 1 2 d S . P . .
Cl1 Cl 0.79667(7) 0.25157(6) 0.57505(6) 0.02144(19) Uani 1 1 d . . . . .
O1 O 0.68575(19) 0.57141(18) 0.22390(18) 0.0166(3) Uani 1 1 d . . . . .
O2 O 0.6430(2) 0.2840(2) 0.5595(2) 0.0308(4) Uani 1 1 d . . . . .
O3 O 0.8752(3) 0.2675(3) 0.7303(2) 0.0400(5) Uani 1 1 d . . . . .
O4 O 0.7727(3) 0.0913(3) 0.4604(3) 0.0523(6) Uani 1 1 d . . . . .
O5 O 0.8937(2) 0.3617(2) 0.5415(2) 0.0315(4) Uani 1 1 d . . . . .
O6 O 0.9652(5) -0.0013(5) 0.2714(5) 0.0331(9) Uani 0.5 1 d D . P . .
H6A H 0.923(9) 0.020(10) 0.342(7) 0.050 Uiso 0.5 1 d D U P . .
H6B H 1.037(7) -0.049(9) 0.287(10) 0.050 Uiso 0.5 1 d D U P . .
N1 N 0.5914(2) 0.2981(2) -0.0293(2) 0.0146(4) Uani 1 1 d . . . . .
N2 N 0.5485(2) 0.4113(2) 0.3147(2) 0.0168(4) Uani 1 1 d . . . . .
H2 H 0.573782 0.414611 0.410317 0.020 Uiso 1 1 calc R U . . .
N3 N 0.3467(2) 0.4082(2) 0.0994(2) 0.0144(4) Uani 1 1 d . . . . .
N4 N 0.2901(2) 0.3343(2) 0.2952(2) 0.0185(4) Uani 1 1 d . . . . .
C1 C 0.6615(2) 0.2928(3) 0.1097(3) 0.0140(4) Uani 1 1 d . . . . .
C2 C 0.7151(3) 0.1648(3) 0.1193(3) 0.0176(5) Uani 1 1 d . . . . .
H2A H 0.761929 0.164201 0.219505 0.021 Uiso 1 1 calc R U . . .
C3 C 0.6994(3) 0.0370(3) -0.0201(3) 0.0208(5) Uani 1 1 d . . . . .
H3 H 0.735842 -0.052620 -0.016878 0.025 Uiso 1 1 calc R U . . .
C4 C 0.6299(3) 0.0414(3) -0.1642(3) 0.0213(5) Uani 1 1 d . . . . .
H4 H 0.618521 -0.044537 -0.261234 0.026 Uiso 1 1 calc R U . . .
C5 C 0.5774(3) 0.1735(3) -0.1640(3) 0.0185(5) Uani 1 1 d . . . . .
H5 H 0.529569 0.176533 -0.262888 0.022 Uiso 1 1 calc R U . . .
C6 C 0.6772(3) 0.4359(3) 0.2594(3) 0.0163(5) Uani 1 1 d . . . . .
H6 H 0.780354 0.455236 0.344842 0.020 Uiso 1 1 calc R U . . .
C7 C 0.3910(3) 0.3833(2) 0.2318(3) 0.0145(4) Uani 1 1 d . . . . .
C8 C 0.1349(3) 0.3069(3) 0.2191(3) 0.0214(5) Uani 1 1 d . . . . .
H8 H 0.060819 0.272668 0.260869 0.026 Uiso 1 1 calc R U . . .
C9 C 0.0762(3) 0.3262(3) 0.0805(3) 0.0225(5) Uani 1 1 d . . . . .
H9 H -0.035516 0.304264 0.026446 0.027 Uiso 1 1 calc R U . . .
C10 C 0.1870(3) 0.3781(3) 0.0263(3) 0.0180(5) Uani 1 1 d . . . . .
H10 H 0.150308 0.393770 -0.067183 0.022 Uiso 1 1 calc R U . . .
C11 C 0.7396(3) 0.7224(3) 0.3645(3) 0.0238(5) Uani 1 1 d . . . . .
H11A H 0.745732 0.811003 0.333561 0.036 Uiso 1 1 calc R U . . .
H11B H 0.845822 0.732549 0.435135 0.036 Uiso 1 1 calc R U . . .
H11C H 0.663780 0.726103 0.420031 0.036 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
N1 Co1 N1 180.0 . 2_665 ?
N1 Co1 O1 75.76(6) . . ?
N1 Co1 O1 104.24(6) 2_665 . ?
N1 Co1 O1 104.24(6) . 2_665 ?
N1 Co1 O1 75.76(6) 2_665 2_665 ?
O1 Co1 O1 180.0 . 2_665 ?
N1 Co1 N3 92.38(7) . 2_665 ?
N1 Co1 N3 87.62(7) 2_665 2_665 ?
O1 Co1 N3 94.79(6) . 2_665 ?
O1 Co1 N3 85.21(6) 2_665 2_665 ?
N1 Co1 N3 87.62(7) . . ?
N1 Co1 N3 92.38(7) 2_665 . ?
O1 Co1 N3 85.21(6) . . ?
O1 Co1 N3 94.79(6) 2_665 . ?
N3 Co1 N3 180.0 2_665 . ?
O3 Cl1 O4 109.73(15) . . ?
O3 Cl1 O2 110.62(12) . . ?
O4 Cl1 O2 108.84(14) . . ?
O3 Cl1 O5 110.07(12) . . ?
O4 Cl1 O5 108.36(14) . . ?
O2 Cl1 O5 109.18(11) . . ?
C6 O1 C11 112.92(17) . . ?
C6 O1 Co1 107.39(12) . . ?
C11 O1 Co1 128.68(14) . . ?
H6A O6 H6B 113(8) . . ?
C1 N1 C5 117.86(18) . . ?
C1 N1 Co1 112.53(14) . . ?
C5 N1 Co1 129.38(15) . . ?
C7 N2 C6 125.37(18) . . ?
C7 N2 H2 117.3 . . ?
C6 N2 H2 117.3 . . ?
C10 N3 C7 115.53(18) . . ?
C10 N3 Co1 116.80(14) . . ?
C7 N3 Co1 127.59(15) . . ?
C8 N4 C7 116.6(2) . . ?
N1 C1 C2 123.0(2) . . ?
N1 C1 C6 116.55(18) . . ?
C2 C1 C6 120.4(2) . . ?
C1 C2 C3 118.6(2) . . ?
C1 C2 H2A 120.7 . . ?
C3 C2 H2A 120.7 . . ?
C4 C3 C2 119.2(2) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C5 C4 C3 118.7(2) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
N1 C5 C4 122.6(2) . . ?
N1 C5 H5 118.7 . . ?
C4 C5 H5 118.7 . . ?
O1 C6 N2 111.80(18) . . ?
O1 C6 C1 106.88(17) . . ?
N2 C6 C1 112.68(18) . . ?
O1 C6 H6 108.4 . . ?
N2 C6 H6 108.4 . . ?
C1 C6 H6 108.4 . . ?
N4 C7 N3 125.4(2) . . ?
N4 C7 N2 114.35(19) . . ?
N3 C7 N2 120.19(19) . . ?
N4 C8 C9 122.7(2) . . ?
N4 C8 H8 118.7 . . ?
C9 C8 H8 118.7 . . ?
C10 C9 C8 116.7(2) . . ?
C10 C9 H9 121.7 . . ?
C8 C9 H9 121.7 . . ?
N3 C10 C9 123.1(2) . . ?
N3 C10 H10 118.5 . . ?
C9 C10 H10 118.5 . . ?
O1 C11 H11A 109.5 . . ?
O1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
O1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
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
Co1 N1 2.1202(18) . ?
Co1 N1 2.1202(18) 2_665 ?
Co1 O1 2.1362(15) . ?
Co1 O1 2.1362(15) 2_665 ?
Co1 N3 2.1482(18) 2_665 ?
Co1 N3 2.1482(18) . ?
Cl1 O3 1.417(2) . ?
Cl1 O4 1.435(2) . ?
Cl1 O2 1.442(2) . ?
Cl1 O5 1.4449(19) . ?
O1 C6 1.429(3) . ?
O1 C11 1.446(3) . ?
O6 H6A 0.849(10) . ?
O6 H6B 0.847(10) . ?
N1 C1 1.345(3) . ?
N1 C5 1.347(3) . ?
N2 C7 1.357(3) . ?
N2 C6 1.435(3) . ?
N2 H2 0.8800 . ?
N3 C10 1.353(3) . ?
N3 C7 1.354(3) . ?
N4 C8 1.326(3) . ?
N4 C7 1.351(3) . ?
C1 C2 1.377(3) . ?
C1 C6 1.518(3) . ?
C2 C3 1.385(3) . ?
C2 H2A 0.9500 . ?
C3 C4 1.385(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.384(3) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 H6 1.0000 . ?
C8 C9 1.392(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.365(3) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
