#------------------------------------------------------------------------------
#$Date: 2026-04-05 13:52:37 +0200 (Sun, 05 Apr 2026) $
#$Revision: 305333 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/1/57/65/1576566.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_1576566
loop_
_publ_author_name
'Itagaki, Ren'
'Nakada, Akinobu'
'Suzuki, Hajime'
'Tomita, Osamu'
'Abe, Ryu'
_publ_section_title
;
 Active control of forward/backward charge transfer in Z-scheme water
 splitting: manipulating electrostatic affinity/repulsion between
 photocatalyst surface and electron mediator.
;
_journal_issue                   13
_journal_name_full               'Chemical science'
_journal_page_first              6379
_journal_page_last               6389
_journal_paper_doi               10.1039/d5sc10049f
_journal_volume                  17
_journal_year                    2026
_chemical_formula_moiety         'C12.50 H13 Cl0.50 Co0.50 N2 O3.50'
_chemical_formula_sum            'C12.5 H13 Cl0.5 Co0.5 N2 O3.5'
_chemical_formula_weight         294.44
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2026-02-03 deposited with the CCDC.	2026-02-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 122.833(6)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.2915(11)
_cell_length_b                   13.2926(6)
_cell_length_c                   14.2063(8)
_cell_measurement_reflns_used    5254
_cell_measurement_temperature    143(2)
_cell_measurement_theta_max      31.0450
_cell_measurement_theta_min      2.1780
_cell_volume                     2743.7(3)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      143(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Rigaku Saturn724+ (4x4 bin mode)'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_av_unetI/netI     0.0351
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10836
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.494
_diffrn_reflns_theta_min         2.152
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.772
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53801
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_description       prism
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.370
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.070
_refine_diff_density_max         1.994
_refine_diff_density_min         -0.622
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         3090
_refine_ls_number_restraints     57
_refine_ls_restrained_S_all      1.126
_refine_ls_R_factor_all          0.0812
_refine_ls_R_factor_gt           0.0746
_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)+(0.1110P)²+14.6416P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2130
_refine_ls_wR_factor_ref         0.2182
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2747
_reflns_number_total             3090
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc10049f2.cif
_cod_data_source_block           itagaki2d_a
_cod_depositor_comments          'Adding full bibliography for 1576566.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C12.50 H13 Cl0.50 Co0.50 N2 O3.50'
_cod_database_code               1576566
_shelx_shelxl_version_number     2018/3
_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   0.861
_shelx_estimated_absorpt_t_max   0.992
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
Co01 Co 0.500000 0.50003(5) 0.250000 0.0196(3) Uani 1 2 d S T P . .
O002 O 0.56892(19) 0.6002(2) 0.2304(2) 0.0275(6) Uani 1 1 d . . . . .
O003 O 0.6974(2) 0.6891(3) 0.3259(3) 0.0436(8) Uani 1 1 d . . . . .
N005 N 0.5964(2) 0.5051(2) 0.3973(3) 0.0232(7) Uani 1 1 d . . . . .
N006 N 0.4552(2) 0.3996(2) 0.3081(3) 0.0224(6) Uani 1 1 d . . . . .
C007 C 0.5938(2) 0.4479(3) 0.4725(3) 0.0233(7) Uani 1 1 d . . . . .
C008 C 0.6652(3) 0.4557(4) 0.5845(4) 0.0342(9) Uani 1 1 d . . . . .
H1 H 0.666226 0.414538 0.639879 0.041 Uiso 1 1 calc R U . . .
C009 C 0.4051(3) 0.2686(4) 0.4153(4) 0.0373(10) Uani 1 1 d . . . . .
H2 H 0.386816 0.223953 0.452048 0.045 Uiso 1 1 calc R U . . .
C00A C 0.6450(3) 0.6271(3) 0.3216(4) 0.0295(9) Uani 1 1 d . . . . .
C00B C 0.6626(3) 0.5720(3) 0.4235(4) 0.0279(8) Uani 1 1 d . . . . .
C00C C 0.3491(3) 0.2828(3) 0.3003(4) 0.0367(10) Uani 1 1 d . . . . .
H3 H 0.292458 0.247655 0.256937 0.044 Uiso 1 1 calc R U . . .
C00D C 0.5108(3) 0.3858(3) 0.4203(3) 0.0231(7) Uani 1 1 d . . . . .
C00E C 0.7341(3) 0.5840(4) 0.5333(4) 0.0386(10) Uani 1 1 d . . . . .
H4 H 0.781762 0.631455 0.553271 0.046 Uiso 1 1 calc R U . . .
C00F C 0.4879(3) 0.3201(3) 0.4762(4) 0.0303(9) Uani 1 1 d . . . . .
H5 H 0.527953 0.310175 0.554639 0.036 Uiso 1 1 calc R U . . .
C00G C 0.3775(3) 0.3488(3) 0.2505(4) 0.0287(8) Uani 1 1 d . . . . .
H6 H 0.339773 0.358267 0.171721 0.034 Uiso 1 1 calc R U . . .
C00H C 0.7344(3) 0.5247(4) 0.6136(4) 0.0409(11) Uani 1 1 d . . . . .
H7 H 0.783037 0.531540 0.689925 0.049 Uiso 1 1 calc R U . . .
Cl1 Cl 0.8005(3) 0.2793(3) 0.5048(3) 0.0681(9) Uani 0.5 1 d . . P A -1
O4 O 0.988(2) 0.6516(10) 0.7334(12) 0.118(5) Uani 0.5 1 d D U P B -1
H17 H 0.948807 0.605627 0.703897 0.177 Uiso 0.5 1 calc R U P B -1
C10 C 1.0365(8) 0.6445(12) 0.8540(10) 0.061(3) Uani 0.5 1 d D U P B -1
H8 H 1.100736 0.625735 0.885009 0.092 Uiso 0.5 1 calc R U P B -1
H9 H 1.007036 0.593293 0.874014 0.092 Uiso 0.5 1 calc R U P B -1
H10 H 1.034262 0.709690 0.884694 0.092 Uiso 0.5 1 calc R U P B -1
O5 O 1.1125(6) 0.4001(6) 1.1145(8) 0.065(2) Uani 0.5 1 d D U P C -1
H19 H 1.131834 0.357585 1.088345 0.098 Uiso 0.5 1 calc R U P C -1
C11 C 1.1253(11) 0.4972(8) 1.0869(11) 0.063(4) Uani 0.5 1 d D U P C -1
H11 H 1.108506 0.546912 1.123704 0.095 Uiso 0.5 1 calc R U P C -1
H12 H 1.086440 0.506321 1.005518 0.095 Uiso 0.5 1 calc R U P C -1
H13 H 1.190057 0.506160 1.112106 0.095 Uiso 0.5 1 calc R U P C -1
C12 C 0.9938(13) 0.3746(12) 0.742(7) 0.096(5) Uani 0.5 1 d D U P D -1
H20 H 0.971612 0.363097 0.791668 0.143 Uiso 0.5 1 calc R U P D -1
H21 H 0.995408 0.310535 0.708992 0.143 Uiso 0.5 1 calc R U P D -1
H22 H 0.952284 0.421300 0.682304 0.143 Uiso 0.5 1 calc R U P D -1
O6 O 1.0848(10) 0.4169(11) 0.8053(13) 0.109(4) Uani 0.5 1 d D U P D -1
H23 H 1.081138 0.479534 0.809454 0.164 Uiso 0.5 1 calc R U P D -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'
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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
N005 Co01 N005 175.8(2) . 2_655 ?
N005 Co01 O002 83.54(13) . . ?
N005 Co01 O002 93.48(13) 2_655 . ?
N005 Co01 O002 93.49(13) . 2_655 ?
N005 Co01 O002 83.54(13) 2_655 2_655 ?
O002 Co01 O002 91.30(17) . 2_655 ?
N005 Co01 N006 100.68(14) . 2_655 ?
N005 Co01 N006 82.27(14) 2_655 2_655 ?
O002 Co01 N006 89.60(13) . 2_655 ?
O002 Co01 N006 165.82(13) 2_655 2_655 ?
N005 Co01 N006 82.27(14) . . ?
N005 Co01 N006 100.68(14) 2_655 . ?
O002 Co01 N006 165.82(13) . . ?
O002 Co01 N006 89.60(13) 2_655 . ?
N006 Co01 N006 92.98(18) 2_655 . ?
C00A O002 Co01 115.0(3) . . ?
C007 N005 C00B 123.7(4) . . ?
C007 N005 Co01 119.2(3) . . ?
C00B N005 Co01 116.9(3) . . ?
C00G N006 C00D 119.7(3) . . ?
C00G N006 Co01 126.6(3) . . ?
C00D N006 Co01 113.7(2) . . ?
N005 C007 C008 118.7(4) . . ?
N005 C007 C00D 111.5(3) . . ?
C008 C007 C00D 129.8(4) . . ?
C00H C008 C007 118.6(4) . . ?
C00H C008 H1 120.7 . . ?
C007 C008 H1 120.7 . . ?
C00C C009 C00F 119.4(4) . . ?
C00C C009 H2 120.3 . . ?
C00F C009 H2 120.3 . . ?
O003 C00A O002 124.6(4) . . ?
O003 C00A C00B 122.2(4) . . ?
O002 C00A C00B 113.2(3) . . ?
N005 C00B C00E 120.0(4) . . ?
N005 C00B C00A 111.3(4) . . ?
C00E C00B C00A 128.7(4) . . ?
C00G C00C C009 118.5(4) . . ?
C00G C00C H3 120.8 . . ?
C009 C00C H3 120.8 . . ?
N006 C00D C00F 121.5(4) . . ?
N006 C00D C007 113.3(3) . . ?
C00F C00D C007 125.2(4) . . ?
C00B C00E C00H 117.9(4) . . ?
C00B C00E H4 121.1 . . ?
C00H C00E H4 121.1 . . ?
C00D C00F C009 118.5(4) . . ?
C00D C00F H5 120.8 . . ?
C009 C00F H5 120.8 . . ?
N006 C00G C00C 122.4(4) . . ?
N006 C00G H6 118.8 . . ?
C00C C00G H6 118.8 . . ?
C008 C00H C00E 121.1(4) . . ?
C008 C00H H7 119.5 . . ?
C00E C00H H7 119.4 . . ?
C10 O4 H17 109.5 . . ?
O4 C10 H8 109.5 . . ?
O4 C10 H9 109.5 . . ?
H8 C10 H9 109.5 . . ?
O4 C10 H10 109.5 . . ?
H8 C10 H10 109.5 . . ?
H9 C10 H10 109.5 . . ?
C11 O5 H19 109.5 . . ?
O5 C11 H11 109.5 . . ?
O5 C11 H12 109.5 . . ?
H11 C11 H12 109.5 . . ?
O5 C11 H13 109.5 . . ?
H11 C11 H13 109.5 . . ?
H12 C11 H13 109.5 . . ?
O6 C12 H20 109.5 . . ?
O6 C12 H21 109.5 . . ?
H20 C12 H21 109.5 . . ?
O6 C12 H22 109.5 . . ?
H20 C12 H22 109.5 . . ?
H21 C12 H22 109.5 . . ?
C12 O6 H23 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
Co01 N005 1.839(4) . ?
Co01 N005 1.839(3) 2_655 ?
Co01 O002 1.905(3) . ?
Co01 O002 1.906(3) 2_655 ?
Co01 N006 1.939(3) 2_655 ?
Co01 N006 1.939(3) . ?
O002 C00A 1.299(5) . ?
O003 C00A 1.201(5) . ?
N005 C007 1.331(5) . ?
N005 C00B 1.334(5) . ?
N006 C00G 1.318(5) . ?
N006 C00D 1.355(5) . ?
C007 C008 1.392(6) . ?
C007 C00D 1.462(5) . ?
C008 C00H 1.382(7) . ?
C008 H1 0.9500 . ?
C009 C00C 1.389(7) . ?
C009 C00F 1.388(6) . ?
C009 H2 0.9500 . ?
C00A C00B 1.498(6) . ?
C00B C00E 1.377(6) . ?
C00C C00G 1.374(6) . ?
C00C H3 0.9500 . ?
C00D C00F 1.374(5) . ?
C00E C00H 1.385(7) . ?
C00E H4 0.9500 . ?
C00F H5 0.9500 . ?
C00G H6 0.9500 . ?
C00H H7 0.9500 . ?
O4 C10 1.446(10) . ?
O4 H17 0.8400 . ?
C10 H8 0.9800 . ?
C10 H9 0.9800 . ?
C10 H10 0.9800 . ?
O5 C11 1.401(8) . ?
O5 H19 0.8400 . ?
C11 H11 0.9800 . ?
C11 H12 0.9800 . ?
C11 H13 0.9800 . ?
C12 O6 1.437(10) . ?
C12 H20 0.9800 . ?
C12 H21 0.9800 . ?
C12 H22 0.9800 . ?
O6 H23 0.8400 . ?
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
O002 Co01 N005 C007 178.1(3) . . . . ?
O002 Co01 N005 C007 87.2(3) 2_655 . . . ?
N006 Co01 N005 C007 -93.5(3) 2_655 . . . ?
N006 Co01 N005 C007 -1.9(3) . . . . ?
O002 Co01 N005 C00B 2.4(3) . . . . ?
O002 Co01 N005 C00B -88.5(3) 2_655 . . . ?
N006 Co01 N005 C00B 90.8(3) 2_655 . . . ?
N006 Co01 N005 C00B -177.6(3) . . . . ?
C00B N005 C007 C008 -1.8(6) . . . . ?
Co01 N005 C007 C008 -177.2(3) . . . . ?
C00B N005 C007 C00D 176.9(3) . . . . ?
Co01 N005 C007 C00D 1.6(4) . . . . ?
N005 C007 C008 C00H 1.8(6) . . . . ?
C00D C007 C008 C00H -176.6(4) . . . . ?
Co01 O002 C00A O003 -179.9(4) . . . . ?
Co01 O002 C00A C00B 0.5(4) . . . . ?
C007 N005 C00B C00E 0.8(6) . . . . ?
Co01 N005 C00B C00E 176.2(3) . . . . ?
C007 N005 C00B C00A -178.1(3) . . . . ?
Co01 N005 C00B C00A -2.7(4) . . . . ?
O003 C00A C00B N005 -178.2(4) . . . . ?
O002 C00A C00B N005 1.4(5) . . . . ?
O003 C00A C00B C00E 3.0(7) . . . . ?
O002 C00A C00B C00E -177.5(4) . . . . ?
C00F C009 C00C C00G -0.7(7) . . . . ?
C00G N006 C00D C00F -0.3(6) . . . . ?
Co01 N006 C00D C00F 177.6(3) . . . . ?
C00G N006 C00D C007 -179.5(3) . . . . ?
Co01 N006 C00D C007 -1.6(4) . . . . ?
N005 C007 C00D N006 0.1(4) . . . . ?
C008 C007 C00D N006 178.6(4) . . . . ?
N005 C007 C00D C00F -179.1(4) . . . . ?
C008 C007 C00D C00F -0.5(7) . . . . ?
N005 C00B C00E C00H 0.2(7) . . . . ?
C00A C00B C00E C00H 178.9(4) . . . . ?
N006 C00D C00F C009 -1.1(6) . . . . ?
C007 C00D C00F C009 178.0(4) . . . . ?
C00C C009 C00F C00D 1.6(7) . . . . ?
C00D N006 C00G C00C 1.2(6) . . . . ?
Co01 N006 C00G C00C -176.4(3) . . . . ?
C009 C00C C00G N006 -0.7(7) . . . . ?
C007 C008 C00H C00E -1.0(7) . . . . ?
C00B C00E C00H C008 0.0(7) . . . . ?
