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#$Date: 2024-07-05 18:37:15 +0300 (Fri, 05 Jul 2024) $
#$Revision: 292989 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/85/7248545.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_7248545
loop_
_publ_author_name
'Paul, Anup'
'Gusmão, Filipe'
'Mahmoud, Abdallah G.'
'Hazra, Susanta'
'Rakočević, Lazar'
'Šljukić, Biljana'
'Khan, Rais Ahmad'
'Guedes da Silva, M. Fátima C.'
'Pombeiro, Armando J. L.'
_publ_section_title
;
 Catalyzing towards clean energy: tuning the oxygen evolution reaction by
 amide-functionalized Co(ii) and Ni(ii) pristine coordination polymers
;
_journal_issue                   21
_journal_name_full               CrystEngComm
_journal_page_first              2755
_journal_page_last               2764
_journal_paper_doi               10.1039/D4CE00179F
_journal_volume                  26
_journal_year                    2024
_chemical_formula_sum            'C24 H20 Co N6 O8'
_chemical_formula_weight         579.39
_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     direct
_atom_sites_solution_secondary   direct
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-11-16 deposited with the CCDC.	2024-04-25 downloaded from the CCDC.
;
_cell_angle_alpha                108.974(3)
_cell_angle_beta                 90.541(3)
_cell_angle_gamma                114.662(3)
_cell_formula_units_Z            1
_cell_length_a                   7.6976(5)
_cell_length_b                   7.8986(5)
_cell_length_c                   10.9820(7)
_cell_measurement_reflns_used    9851
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.12
_cell_measurement_theta_min      2.95
_cell_volume                     565.59(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SIR-97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_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  0.0313
_diffrn_reflns_av_unetI/netI     0.0147
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            26886
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.145
_diffrn_reflns_theta_min         2.954
_exptl_absorpt_coefficient_mu    0.827
_exptl_absorpt_correction_T_max  0.950
_exptl_absorpt_correction_T_min  0.704
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.701
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             297
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.290
_exptl_crystal_size_min          0.130
_refine_diff_density_max         0.261
_refine_diff_density_min         -0.246
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     187
_refine_ls_number_reflns         2250
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.0238
_refine_ls_R_factor_gt           0.0218
_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)+(0.0234P)²+0.2650P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0574
_refine_ls_wR_factor_ref         0.0588
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2141
_reflns_number_total             2250
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce00179f2.cif
_cod_data_source_block           Co1
_cod_depositor_comments
'Adding full bibliography for 7248545--7248546.cif.'
_cod_original_cell_volume        565.59(6)
_cod_database_code               7248545
_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   0.755
_shelx_estimated_absorpt_t_max   0.900
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
C1 C 0.0993(2) -0.2688(2) 0.29328(14) 0.0266(3) Uani 1 1 d . . . . .
C2 C -0.0225(2) -0.2570(2) 0.40028(13) 0.0241(3) Uani 1 1 d . . . . .
C3 C 0.0308(2) -0.2705(2) 0.51694(14) 0.0288(3) Uani 1 1 d . . . . .
H3 H 0.145660 -0.278920 0.531378 0.035 Uiso 1 1 calc R U . . .
C4 C -0.0869(2) -0.2714(2) 0.61157(14) 0.0295(3) Uani 1 1 d . . . . .
H4 H -0.053755 -0.286385 0.687762 0.035 Uiso 1 1 calc R U . . .
C5 C -0.2548(2) -0.2499(2) 0.59299(13) 0.0247(3) Uani 1 1 d . . . . .
C6 C -0.3070(2) -0.2325(2) 0.47768(14) 0.0278(3) Uani 1 1 d . . . . .
H6 H -0.418081 -0.216429 0.465257 0.033 Uiso 1 1 calc R U . . .
C7 C -0.1922(2) -0.2393(2) 0.38132(14) 0.0277(3) Uani 1 1 d . . . . .
H7 H -0.229093 -0.231961 0.303039 0.033 Uiso 1 1 calc R U . . .
C8 C -0.3780(2) -0.2562(2) 0.69714(13) 0.0254(3) Uani 1 1 d . . . . .
C9 C -0.1709(2) -0.9195(2) 0.01984(14) 0.0274(3) Uani 1 1 d . . . . .
H9 H -0.093253 -0.936390 -0.042920 0.033 Uiso 1 1 calc R U . . .
C10 C -0.3748(2) -1.0451(2) 0.14896(15) 0.0293(3) Uani 1 1 d . . . . .
H10 H -0.438996 -1.146776 0.180748 0.035 Uiso 1 1 calc R U . . .
C11 C -0.4032(2) -0.8744(2) 0.19382(13) 0.0238(3) Uani 1 1 d . . . . .
C12 C -0.3015(2) -0.7249(2) 0.14582(14) 0.0254(3) Uani 1 1 d . . . . .
H12 H -0.315260 -0.607340 0.174083 0.030 Uiso 1 1 calc R U . . .
N1 N -0.18365(17) -0.74741(18) 0.05927(11) 0.0243(2) Uani 1 1 d . . . . .
N2 N -0.25907(19) -1.06927(19) 0.06200(13) 0.0309(3) Uani 1 1 d . . . . .
N3 N -0.47503(19) -0.1413(2) 0.71323(13) 0.0285(3) Uani 1 1 d . . . . .
O1 O 0.26808(17) -0.24249(19) 0.32103(11) 0.0384(3) Uani 1 1 d . . . . .
O2 O 0.01705(16) -0.30533(16) 0.18061(10) 0.0317(2) Uani 1 1 d . . . . .
O3 O 0.24906(17) -0.5285(2) 0.05617(13) 0.0346(3) Uani 1 1 d . . . . .
O4 O -0.39112(18) -0.35749(19) 0.76284(11) 0.0381(3) Uani 1 1 d . . . . .
Co1 Co 0.000000 -0.500000 0.000000 0.02186(9) Uani 1 2 d S . P . .
H03A H -0.434(3) -0.047(3) 0.6834(18) 0.033 Uiso 1 1 d . U . . .
H03B H 0.286(3) -0.486(3) 0.132(2) 0.033 Uiso 1 1 d . U . . .
H03C H 0.257(3) -0.637(3) 0.0235(18) 0.033 Uiso 1 1 d . U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
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
O1 C1 O2 125.52(13) . . ?
O1 C1 C2 118.90(13) . . ?
O2 C1 C2 115.57(13) . . ?
C7 C2 C3 119.35(13) . . ?
C7 C2 C1 120.38(13) . . ?
C3 C2 C1 120.24(13) . . ?
C4 C3 C2 120.12(14) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 120.21(13) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C6 C5 C4 119.93(13) . . ?
C6 C5 C8 122.21(13) . . ?
C4 C5 C8 117.80(13) . . ?
C7 C6 C5 119.46(13) . . ?
C7 C6 H6 120.3 . . ?
C5 C6 H6 120.3 . . ?
C6 C7 C2 120.85(13) . . ?
C6 C7 H7 119.6 . . ?
C2 C7 H7 119.6 . . ?
O4 C8 N3 122.52(13) . . ?
O4 C8 C5 121.87(13) . . ?
N3 C8 C5 115.61(12) . . ?
N2 C9 N1 125.96(13) . . ?
N2 C9 H9 117.0 . . ?
N1 C9 H9 117.0 . . ?
N2 C10 C11 122.60(13) . . ?
N2 C10 H10 118.7 . . ?
C11 C10 H10 118.7 . . ?
C10 C11 C12 116.72(13) . . ?
C10 C11 N3 119.28(13) . 2_446 ?
C12 C11 N3 123.95(13) . 2_446 ?
N1 C12 C11 120.99(13) . . ?
N1 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C9 N1 C12 117.45(12) . . ?
C9 N1 Co1 121.47(9) . . ?
C12 N1 Co1 120.84(10) . . ?
C9 N2 C10 116.22(13) . . ?
C8 N3 C11 124.42(13) . 2_446 ?
C8 N3 H03A 117.9(12) . . ?
C11 N3 H03A 114.8(12) 2_446 . ?
C1 O2 Co1 132.17(10) . . ?
Co1 O3 H03B 115.3(14) . . ?
Co1 O3 H03C 121.3(13) . . ?
H03B O3 H03C 107.9(18) . . ?
O2 Co1 O2 180.0 . 2_545 ?
O2 Co1 O3 86.19(5) . 2_545 ?
O2 Co1 O3 93.81(5) 2_545 2_545 ?
O2 Co1 O3 93.81(5) . . ?
O2 Co1 O3 86.19(5) 2_545 . ?
O3 Co1 O3 180.0 2_545 . ?
O2 Co1 N1 90.97(4) . 2_545 ?
O2 Co1 N1 89.03(4) 2_545 2_545 ?
O3 Co1 N1 90.03(5) 2_545 2_545 ?
O3 Co1 N1 89.97(5) . 2_545 ?
O2 Co1 N1 89.03(4) . . ?
O2 Co1 N1 90.97(4) 2_545 . ?
O3 Co1 N1 89.97(5) 2_545 . ?
O3 Co1 N1 90.03(5) . . ?
N1 Co1 N1 180.0 2_545 . ?
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
C1 O1 1.2446(19) . ?
C1 O2 1.2714(18) . ?
C1 C2 1.5141(18) . ?
C2 C7 1.391(2) . ?
C2 C3 1.392(2) . ?
C3 C4 1.385(2) . ?
C3 H3 0.9300 . ?
C4 C5 1.393(2) . ?
C4 H4 0.9300 . ?
C5 C6 1.391(2) . ?
C5 C8 1.4926(18) . ?
C6 C7 1.387(2) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 O4 1.2167(18) . ?
C8 N3 1.3700(19) . ?
C9 N2 1.329(2) . ?
C9 N1 1.3318(19) . ?
C9 H9 0.9300 . ?
C10 N2 1.3350(19) . ?
C10 C11 1.388(2) . ?
C10 H10 0.9300 . ?
C11 C12 1.388(2) . ?
C11 N3 1.4029(18) 2_446 ?
C12 N1 1.3413(17) . ?
C12 H12 0.9300 . ?
N1 Co1 2.1863(12) . ?
N3 H03A 0.855(19) . ?
O2 Co1 2.0394(10) . ?
O3 Co1 2.1295(11) . ?
O3 H03B 0.79(2) . ?
O3 H03C 0.84(2) . ?
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
O1 C1 C2 C7 165.09(14) . . . . ?
O2 C1 C2 C7 -14.74(19) . . . . ?
O1 C1 C2 C3 -17.1(2) . . . . ?
O2 C1 C2 C3 163.09(13) . . . . ?
C7 C2 C3 C4 1.6(2) . . . . ?
C1 C2 C3 C4 -176.21(14) . . . . ?
C2 C3 C4 C5 -2.8(2) . . . . ?
C3 C4 C5 C6 1.6(2) . . . . ?
C3 C4 C5 C8 178.77(14) . . . . ?
C4 C5 C6 C7 0.8(2) . . . . ?
C8 C5 C6 C7 -176.22(14) . . . . ?
C5 C6 C7 C2 -2.0(2) . . . . ?
C3 C2 C7 C6 0.8(2) . . . . ?
C1 C2 C7 C6 178.66(14) . . . . ?
C6 C5 C8 O4 144.97(16) . . . . ?
C4 C5 C8 O4 -32.1(2) . . . . ?
C6 C5 C8 N3 -34.8(2) . . . . ?
C4 C5 C8 N3 148.05(14) . . . . ?
N2 C10 C11 C12 -1.3(2) . . . . ?
N2 C10 C11 N3 -179.06(14) . . . 2_446 ?
C10 C11 C12 N1 0.7(2) . . . . ?
N3 C11 C12 N1 178.35(13) 2_446 . . . ?
N2 C9 N1 C12 -2.6(2) . . . . ?
N2 C9 N1 Co1 171.75(12) . . . . ?
C11 C12 N1 C9 1.1(2) . . . . ?
C11 C12 N1 Co1 -173.32(10) . . . . ?
N1 C9 N2 C10 2.1(2) . . . . ?
C11 C10 N2 C9 0.0(2) . . . . ?
O4 C8 N3 C11 0.7(2) . . . 2_446 ?
C5 C8 N3 C11 -179.53(13) . . . 2_446 ?
O1 C1 O2 Co1 46.6(2) . . . . ?
C2 C1 O2 Co1 -133.53(11) . . . . ?
