Fullerene–Porphyrin Nanosheet as an Efficient Catalyst Enables Solar-Light-Driven Ammonia Synthesis
Wang, Tao; Song, Yupeng; Wang, Chong; Wang, Hongyi; Zhang, Youpeng; Jiang, Ying; Dong, Tianyang; Wu, Bo; Wang, Chun-Ru; Chemical Communications  (2026) –; doi:10.1039/D5CC06441D

data_7135314
_publ_section_title
;
 Fullerene--Porphyrin Nanosheet as an Efficient Catalyst Enables
 Solar-Light-Driven Ammonia Synthesis
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D5CC06441D
_journal_year                    2026
_chemical_formula_moiety         'C108 H35 Co N5'
_chemical_formula_sum            'C108 H35 Co N5'
_chemical_formula_weight         1461.34
_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
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc2psp39
_audit_creation_date             2025-08-28
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2025-10-19 deposited with the CCDC.	2025-12-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.945(7)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   25.189(3)
_cell_length_b                   22.7748(17)
_cell_length_c                   24.3234(13)
_cell_measurement_reflns_used    1945
_cell_measurement_temperature    170.00(10)
_cell_measurement_theta_max      55.5500
_cell_measurement_theta_min      2.5960
_cell_volume                     13851(2)
_computing_cell_refinement       'CrysAlisPro 1.171.43.114a (Rigaku OD, 2024)'
_computing_data_collection
'CrysAlisPro system (CCD 43.114a 64-bit (release 14-03-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.114a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      170.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -74.00  10.00   0.50    2.50    --  -46.34 101.00  17.00  168
  2  \w     -7.00  71.00   0.50    2.50    --   46.34-101.00 -86.00  156
  3  \w   -140.00-113.00   0.50   10.00    -- -103.72-101.00 -86.00   54
  4  \w    -98.00 -33.00   0.50   10.00    -- -103.72 101.00  17.00  130
  5  \w     60.00 101.00   0.50   10.00    --  103.72-101.00 -86.00   82
  6  \w    100.00 166.00   0.50   10.00    --  103.72 101.00  17.00  132
  7  \w   -114.00 -39.00   0.50    2.50    --  -46.34 -57.00-150.00  150
  8  \w     32.00 114.00   0.50    2.50    --   46.34  57.00-180.00  164
  9  \w   -103.00 -76.00   0.50   10.00    -- -103.72 125.00 -60.00   54
 10  \w   -119.00 -89.00   0.50   10.00    -- -103.72 -61.00 -60.00   60
 11  \w    -68.00 -43.00   0.50   10.00    -- -103.72  61.00 120.00   50
 12  \w    -75.00 -48.00   0.50   10.00    -- -103.72 125.00 -60.00   54
 13  \w   -159.00-110.00   0.50   10.00    -- -103.72 -30.00 -60.00   98
 14  \w   -158.00-123.00   0.50   10.00    -- -103.72 -61.00 -60.00   70
 15  \w     41.00  68.00   0.50   10.00    --  103.72 -61.00-120.00   54
 16  \w     41.00  73.00   0.50   10.00    --  103.72 -61.00 -90.00   64
 17  \w     31.00  73.00   0.50   10.00    --  103.72 -61.00 120.00   84
 18  \w    111.00 177.00   0.50   10.00    --  103.72  30.00-180.00  132
 19  \w     32.00  67.00   0.50   10.00    --  103.72 -61.00  60.00   70
 20  \w     31.00  74.00   0.50   10.00    --  103.72 -61.00 -30.00   86
 21  \w     32.00  74.00   0.50   10.00    --  103.72 -61.00 -60.00   84
 22  \w     33.00  75.00   0.50   10.00    --  103.72 -61.00  90.00   84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0338798000
_diffrn_orient_matrix_UB_12      -0.0527712000
_diffrn_orient_matrix_UB_13      0.0230572000
_diffrn_orient_matrix_UB_21      0.0511927000
_diffrn_orient_matrix_UB_22      0.0370819000
_diffrn_orient_matrix_UB_23      0.0000919000
_diffrn_orient_matrix_UB_31      -0.0053131000
_diffrn_orient_matrix_UB_32      0.0203060000
_diffrn_orient_matrix_UB_33      0.0594987000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.2380
_diffrn_reflns_av_unetI/netI     0.1834
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            39890
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        62.497
_diffrn_reflns_theta_max         62.497
_diffrn_reflns_theta_min         3.535
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.426
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44324
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.114a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_description       plate
_exptl_crystal_F_000             5960
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.829
_refine_diff_density_min         -0.624
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     950
_refine_ls_number_reflns         10832
_refine_ls_number_restraints     684
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.2870
_refine_ls_R_factor_gt           0.1414
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3194
_refine_ls_wR_factor_ref         0.4255
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3554
_reflns_number_total             10832
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc06441d2.cif
_cod_data_source_block           fx357a_auto
_cod_original_cell_volume        13851.2(19)
_cod_database_code               7135314
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         CHNCo
_diffrn_oxdiff_digest_frames
;
01b20823f00af6593ed1e721c55118b5bf0208031cf
;
_diffrn_oxdiff_digest_hkl
;
43047c73237b0ba9a50910d265ff206fdf5688
;
_reflns_odcompleteness_completeness 99.47
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(Co01) \\sim Ueq, Uanis(N002) \\sim Ueq, Uanis(N003) \\sim Ueq,
Uanis(N004) \\sim Ueq, Uanis(N005) \\sim Ueq, Uanis(C00G) \\sim Ueq,
Uanis(C00H) \\sim Ueq, Uanis(C00I) \\sim Ueq, Uanis(C00J) \\sim Ueq,
Uanis(C008) \\sim Ueq, Uanis(C009) \\sim Ueq, Uanis(C006) \\sim Ueq,
Uanis(C00D) \\sim Ueq, Uanis(C00M) \\sim Ueq, Uanis(C00T) \\sim Ueq,
Uanis(C00L) \\sim Ueq, Uanis(C01J) \\sim Ueq, Uanis(C00B) \\sim Ueq,
Uanis(C019) \\sim Ueq, Uanis(C00Q) \\sim Ueq, Uanis(C01I) \\sim Ueq,
Uanis(C00E) \\sim Ueq, Uanis(C007) \\sim Ueq, Uanis(C00A) \\sim Ueq,
Uanis(C00C) \\sim Ueq, Uanis(C01B) \\sim Ueq, Uanis(C00N) \\sim Ueq,
Uanis(C01E) \\sim Ueq, Uanis(C00O) \\sim Ueq, Uanis(C00S) \\sim Ueq,
Uanis(C00Z) \\sim Ueq, Uanis(C01H) \\sim Ueq, Uanis(C01A) \\sim Ueq,
Uanis(C02I) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C033) \\sim Ueq, Uanis(C013)
\\sim Ueq, Uanis(C02M) \\sim Ueq, Uanis(C00F) \\sim Ueq, Uanis(N00P) \\sim Ueq,
Uanis(C012) \\sim Ueq, Uanis(C01N) \\sim Ueq, Uanis(C026) \\sim Ueq,
Uanis(C02W) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C032) \\sim Ueq, Uanis(C02G)
\\sim Ueq, Uanis(C02Y) \\sim Ueq, Uanis(C014) \\sim Ueq, Uanis(C02D) \\sim Ueq,
Uanis(C02F) \\sim Ueq, Uanis(C02Q) \\sim Ueq, Uanis(C02Z) \\sim Ueq,
Uanis(C02S) \\sim Ueq, Uanis(C01K) \\sim Ueq, Uanis(C031) \\sim Ueq,
Uanis(C02X) \\sim Ueq, Uanis(C01G) \\sim Ueq, Uanis(C01U) \\sim Ueq,
Uanis(C011) \\sim Ueq, Uanis(C02U) \\sim Ueq, Uanis(C01C) \\sim Ueq,
Uanis(C01F) \\sim Ueq, Uanis(C030) \\sim Ueq, Uanis(C02C) \\sim Ueq,
Uanis(C00K) \\sim Ueq, Uanis(C025) \\sim Ueq, Uanis(C037) \\sim Ueq,
Uanis(C01O) \\sim Ueq, Uanis(C02N) \\sim Ueq, Uanis(C028) \\sim Ueq,
Uanis(C00U) \\sim Ueq, Uanis(C00X) \\sim Ueq, Uanis(C02A) \\sim Ueq,
Uanis(C024) \\sim Ueq, Uanis(C01S) \\sim Ueq, Uanis(C00V) \\sim Ueq,
Uanis(C020) \\sim Ueq, Uanis(C02K) \\sim Ueq, Uanis(C01Y) \\sim Ueq,
Uanis(C01D) \\sim Ueq, Uanis(C027) \\sim Ueq, Uanis(C02L) \\sim Ueq,
Uanis(C01Q) \\sim Ueq, Uanis(C01X) \\sim Ueq, Uanis(C02J) \\sim Ueq,
Uanis(C02R) \\sim Ueq, Uanis(C018) \\sim Ueq, Uanis(C01V) \\sim Ueq,
Uanis(C01Z) \\sim Ueq, Uanis(C02B) \\sim Ueq, Uanis(C00Y) \\sim Ueq,
Uanis(C02T) \\sim Ueq, Uanis(C023) \\sim Ueq, Uanis(C022) \\sim Ueq,
Uanis(C02V) \\sim Ueq, Uanis(C017) \\sim Ueq, Uanis(C01W) \\sim Ueq,
Uanis(C01L) \\sim Ueq, Uanis(C02O) \\sim Ueq, Uanis(C029) \\sim Ueq,
Uanis(C021) \\sim Ueq, Uanis(C02E) \\sim Ueq, Uanis(C01T) \\sim Ueq,
Uanis(C01R) \\sim Ueq, Uanis(C010) \\sim Ueq, Uanis(C01M) \\sim Ueq,
Uanis(C01P) \\sim Ueq, Uanis(C02P) \\sim Ueq, Uanis(C00W) \\sim Ueq,
Uanis(C00R) \\sim Ueq, Uanis(C02H) \\sim Ueq, Uanis(C015) \\sim Ueq,
Uanis(C016) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(C032) = Uanis(C00H)
Uanis(C031) = Uanis(C00H)
Uanis(C033) = Uanis(C00L)
Uanis(C031) = Uanis(C00G)
Uanis(C11) = Uanis(C00J)
Uanis(C4) = Uanis(C007)
Uanis(C02Y) = Uanis(C009)
Uanis(N00P) = Uanis(N004)
Uanis(N004) = Uanis(N00P)
Uanis(C030) = Uanis(C008)
Uanis(C02Z) = Uanis(C006)
Uanis(C027) = Uanis(C01L)
3.a Ternary CH refined with riding coordinates:
 C00S(H00S)
3.b Secondary CH2 refined with riding coordinates:
 C02Q(H02A,H02B), C02Z(H02C,H02D)
3.c Aromatic/amide H refined with riding coordinates:
 C007(H007), C00A(H00A), C00C(H00C), C00T(H00T), C00Z(H00Z), C012(H012),
 C013(H013), C019(H019), C01A(H01A), C01H(H01H), C01I(H01I), C01J(H01J),
 C01K(H01K), C01N(H01N), C026(H026), C02G(H02G), C02I(H02I), C02M(H02M),
 C02S(H02S), C02W(H02W), C02X(H02X), C02Y(H02Y), C032(H032), C031(H031),
 C11(H11), C4(H4), C033(H033)
3.d Fitted hexagon refined as free rotating group:
 C032(C031,C11,C4,C01E,C033)
3.e Idealised Me refined as rotating group:
 C030(H03A,H03B,H03C)
;
_shelx_res_checksum              64818
_shelx_hkl_checksum              88028
_shelx_fab_checksum              12049
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.033
_oxdiff_exptl_absorpt_empirical_full_min 0.555