#------------------------------------------------------------------------------
#$Date: 2025-01-06 13:21:00 +0200 (Mon, 06 Jan 2025) $
#$Revision: 297101 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/32/1573211.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_1573211
loop_
_publ_author_name
'Kumar, Nitin'
'Gastelu, Gabriela'
'Zábranský, Martin'
'Kukla, Jaroslav'
'Uranga, Jorge G.'
'Hulla, Martin'
_publ_section_title
;
 Aluminium porphyrins catalyse the hydrogenation of CO₂ with
 H₂.
;
_journal_issue                   48
_journal_name_full               'Chemical science'
_journal_page_first              20573
_journal_page_last               20581
_journal_paper_doi               10.1039/d4sc03665d
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C52 H48 Al N4 O2'
_chemical_formula_sum            'C52 H48 Al N4 O2'
_chemical_formula_weight         787.92
_chemical_name_systematic
'bis(diethylether)-(meso-tetraphenylporphyrinato)aluminium(III) complex'
_space_group_crystal_system      tetragonal
_space_group_IT_number           86
_space_group_name_Hall           '-P 4bc'
_space_group_name_H-M_alt        'P 42/n :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2024-09-24 deposited with the CCDC.	2024-11-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.4907(3)
_cell_length_b                   14.4907(3)
_cell_length_c                   9.9423(3)
_cell_measurement_reflns_used    9936
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.2673
_cell_measurement_theta_min      2.4840
_cell_volume                     2087.69(9)
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_collection       'Bruker Instrument Service v8.5.1.2 Release'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_molecular_graphics    'PLATON (Spek, 2018)'
_computing_publication_material  'PLATON (Spek, 2018)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'XT, VERSION 2018/2'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'Bruker D8 Venture'
_diffrn_measurement_device_type  'Kappa goniometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_unetI/netI     0.0145
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            35401
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_min         2.484
_diffrn_source                   'INCOATEC microfocus sealed tube'
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2005)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             834
_exptl_crystal_size_max          0.283
_exptl_crystal_size_mid          0.182
_exptl_crystal_size_min          0.150
_exptl_transmission_factor_max   0.746
_exptl_transmission_factor_min   0.695
_refine_diff_density_max         0.308
_refine_diff_density_min         -0.390
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     140
_refine_ls_number_reflns         2390
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.0406
_refine_ls_R_factor_gt           0.0390
_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)+(0.0374P)²+1.1782P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0967
_refine_ls_wR_factor_ref         0.0978
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2275
_reflns_number_total             2390
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc03665d2.cif
_cod_data_source_block           mo_mz_nk_alh7_hulla_a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_exptl_crystal_density_meas' value 'not measured' 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 

 Adding full bibliography for 1573210--1573212.cif.
;
_cod_original_cell_volume        2087.69(11)
_cod_original_sg_symbol_H-M      'P 42/n'
_cod_database_code               1573211
_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   0.973
_shelx_estimated_absorpt_t_max   0.986
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y, x+1/2, z+1/2'
'y+1/2, -x, z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y, -x-1/2, -z-1/2'
'-y-1/2, x, -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
Al1 Al 0.250000 0.250000 0.750000 0.01251(16) Uani 1 4 d S T P A .
O1 O 0.250000 0.250000 0.54501(12) 0.0170(3) Uani 1 2 d DS T P . .
N1 N 0.30695(6) 0.37490(7) 0.75120(10) 0.0140(2) Uani 1 1 d . . . . .
C1 C 0.40027(8) 0.39633(8) 0.74691(12) 0.0152(2) Uani 1 1 d . . . . .
C2 C 0.41366(8) 0.49266(8) 0.76890(13) 0.0185(3) Uani 1 1 d . . . . .
H2 H 0.471139 0.524137 0.771283 0.022 Uiso 1 1 calc R U . . .
C3 C 0.32873(8) 0.53109(8) 0.78584(13) 0.0186(3) Uani 1 1 d . . . . .
H3 H 0.315907 0.594177 0.803924 0.022 Uiso 1 1 calc R U . . .
C4 C 0.26259(8) 0.45881(8) 0.77134(12) 0.0155(2) Uani 1 1 d . . . . .
C5 C 0.16718(8) 0.47189(8) 0.77079(12) 0.0157(2) Uani 1 1 d . . . . .
C6 C 0.13037(8) 0.56741(8) 0.78782(13) 0.0166(2) Uani 1 1 d . . . . .
C7 C 0.08259(9) 0.59089(8) 0.90429(13) 0.0213(3) Uani 1 1 d . . . . .
H7 H 0.073553 0.545866 0.972484 0.026 Uiso 1 1 calc R U . . .
C8 C 0.04798(9) 0.67943(9) 0.92189(15) 0.0262(3) Uani 1 1 d . . . . .
H8 H 0.014963 0.694503 1.001464 0.031 Uiso 1 1 calc R U . . .
C9 C 0.06150(9) 0.74564(9) 0.82385(16) 0.0265(3) Uani 1 1 d . . . . .
H9 H 0.038128 0.806298 0.836252 0.032 Uiso 1 1 calc R U . . .
C10 C 0.10906(9) 0.72353(9) 0.70769(16) 0.0268(3) Uani 1 1 d . . . . .
H10 H 0.118392 0.769019 0.640242 0.032 Uiso 1 1 calc R U . . .
C11 C 0.14323(9) 0.63473(9) 0.68957(14) 0.0226(3) Uani 1 1 d . . . . .
H11 H 0.175655 0.619822 0.609418 0.027 Uiso 1 1 calc R U . . .
C12A C 0.28315(12) 0.17276(12) 0.46879(18) 0.0209(5) Uani 0.699(4) 1 d D U P A 1
H12A H 0.237784 0.159021 0.397080 0.025 Uiso 0.699(4) 1 calc R U P A 1
H12B H 0.285711 0.118354 0.528911 0.025 Uiso 0.699(4) 1 calc R U P A 1
C12B C 0.3323(3) 0.2601(3) 0.4554(4) 0.0197(10) Uiso 0.301(4) 1 d D U P A 2
H12C H 0.313447 0.298473 0.377699 0.024 Uiso 0.301(4) 1 calc R U P A 2
H12D H 0.379343 0.295755 0.505639 0.024 Uiso 0.301(4) 1 calc R U P A 2
C13 C 0.37404(11) 0.18457(13) 0.40635(16) 0.0394(4) Uani 1 1 d D U . . .
H13A H 0.372366 0.237387 0.344824 0.059 Uiso 0.699(4) 1 calc R U P A 1
H13B H 0.390150 0.128665 0.356105 0.059 Uiso 0.699(4) 1 calc R U P A 1
H13C H 0.420349 0.195570 0.476367 0.059 Uiso 0.699(4) 1 calc R U P A 1
H13D H 0.332043 0.152586 0.344734 0.059 Uiso 0.301(4) 1 calc R U P A 2
H13E H 0.390453 0.143295 0.480668 0.059 Uiso 0.301(4) 1 calc R U P A 2
H13F H 0.430059 0.202672 0.357838 0.059 Uiso 0.301(4) 1 calc R U P A 2
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'
Al Al 0.0645 0.0514 '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
N1 Al1 N1 90.002(1) 2 8_657 ?
N1 Al1 N1 90.0 2 7_567 ?
N1 Al1 N1 179.31(6) 8_657 7_567 ?
N1 Al1 N1 179.31(6) 2 . ?
N1 Al1 N1 90.002(1) 8_657 . ?
N1 Al1 N1 90.002(1) 7_567 . ?
N1 Al1 O1 90.34(3) 2 . ?
N1 Al1 O1 89.66(3) 8_657 . ?
N1 Al1 O1 89.66(3) 7_567 . ?
N1 Al1 O1 90.34(3) . . ?
N1 Al1 O1 89.66(3) 2 7_567 ?
N1 Al1 O1 90.34(3) 8_657 7_567 ?
N1 Al1 O1 90.34(3) 7_567 7_567 ?
N1 Al1 O1 89.66(3) . 7_567 ?
O1 Al1 O1 180.0 . 7_567 ?
C12A O1 C12A 116.23(17) 2 . ?
C12A O1 C12B 59.67(17) 2 2 ?
C12A O1 C12B 82.87(18) . 2 ?
C12B O1 C12B 106.9(3) 2 . ?
C12A O1 Al1 121.89(9) 2 . ?
C12A O1 Al1 121.89(9) . . ?
C12B O1 Al1 126.55(16) 2 . ?
C12B O1 Al1 126.55(16) . . ?
C1 N1 C4 105.04(9) . . ?
C1 N1 Al1 127.41(8) . . ?
C4 N1 Al1 127.22(8) . . ?
N1 C1 C5 125.44(10) . 7_567 ?
N1 C1 C2 110.29(10) . . ?
C5 C1 C2 124.23(11) 7_567 . ?
C3 C2 C1 107.25(10) . . ?
C3 C2 H2 126.4 . . ?
C1 C2 H2 126.4 . . ?
C2 C3 C4 107.12(10) . . ?
C2 C3 H3 126.4 . . ?
C4 C3 H3 126.4 . . ?
N1 C4 C5 125.21(10) . . ?
N1 C4 C3 110.24(10) . . ?
C5 C4 C3 124.47(11) . . ?
C4 C5 C1 123.48(11) . 8_657 ?
C4 C5 C6 118.65(10) . . ?
C1 C5 C6 117.86(10) 8_657 . ?
C7 C6 C11 118.62(11) . . ?
C7 C6 C5 119.92(11) . . ?
C11 C6 C5 121.46(11) . . ?
C8 C7 C6 120.70(12) . . ?
C8 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C9 C8 C7 120.10(13) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C8 C9 C10 119.94(12) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C9 C10 C11 120.01(13) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 C6 120.63(12) . . ?
C10 C11 H11 119.7 . . ?
C6 C11 H11 119.7 . . ?
O1 C12A C13 115.68(14) . . ?
O1 C12A H12A 108.4 . . ?
C13 C12A H12A 108.4 . . ?
O1 C12A H12B 108.4 . . ?
C13 C12A H12B 108.4 . . ?
H12A C12A H12B 107.4 . . ?
C13 C12B O1 119.7(3) . . ?
C13 C12B H12C 107.4 . . ?
O1 C12B H12C 107.4 . . ?
C13 C12B H12D 107.4 . . ?
O1 C12B H12D 107.4 . . ?
H12C C12B H12D 106.9 . . ?
C12A C13 H13A 109.5 . . ?
C12A C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12A C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12B C13 H13D 109.5 . . ?
C12B C13 H13E 109.5 . . ?
H13D C13 H13E 109.5 . . ?
C12B C13 H13F 109.5 . . ?
H13D C13 H13F 109.5 . . ?
H13E C13 H13F 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
Al1 N1 1.9892(10) 2 ?
Al1 N1 1.9892(10) 8_657 ?
Al1 N1 1.9892(10) 7_567 ?
Al1 N1 1.9893(10) . ?
Al1 O1 2.0381(12) . ?
Al1 O1 2.0381(12) 7_567 ?
O1 C12A 1.4345(18) 2 ?
O1 C12A 1.4345(18) . ?
O1 C12B 1.496(4) 2 ?
O1 C12B 1.496(4) . ?
N1 C1 1.3880(14) . ?
N1 C4 1.3898(14) . ?
C1 C5 1.3982(16) 7_567 ?
C1 C2 1.4262(16) . ?
C2 C3 1.3612(17) . ?
C2 H2 0.9500 . ?
C3 C4 1.4271(15) . ?
C3 H3 0.9500 . ?
C4 C5 1.3955(16) . ?
C5 C6 1.4929(15) . ?
C6 C7 1.3914(17) . ?
C6 C11 1.3930(17) . ?
C7 C8 1.3887(17) . ?
C7 H7 0.9500 . ?
C8 C9 1.382(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.383(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.3906(17) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12A C13 1.466(2) . ?
C12A H12A 0.9900 . ?
C12A H12B 0.9900 . ?
C12B C13 1.342(4) . ?
C12B H12C 0.9900 . ?
C12B H12D 0.9900 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C13 H13D 0.9800 . ?
C13 H13E 0.9800 . ?
C13 H13F 0.9800 . ?
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
C4 N1 C1 C5 179.52(11) . . . 7_567 ?
Al1 N1 C1 C5 5.85(17) . . . 7_567 ?
C4 N1 C1 C2 1.97(13) . . . . ?
Al1 N1 C1 C2 -171.71(8) . . . . ?
N1 C1 C2 C3 -0.43(14) . . . . ?
C5 C1 C2 C3 -178.02(12) 7_567 . . . ?
C1 C2 C3 C4 -1.27(14) . . . . ?
C1 N1 C4 C5 174.23(11) . . . . ?
Al1 N1 C4 C5 -12.09(17) . . . . ?
C1 N1 C4 C3 -2.76(13) . . . . ?
Al1 N1 C4 C3 170.93(8) . . . . ?
C2 C3 C4 N1 2.58(14) . . . . ?
C2 C3 C4 C5 -174.44(12) . . . . ?
N1 C4 C5 C1 1.79(19) . . . 8_657 ?
C3 C4 C5 C1 178.36(12) . . . 8_657 ?
N1 C4 C5 C6 -177.23(11) . . . . ?
C3 C4 C5 C6 -0.66(18) . . . . ?
C4 C5 C6 C7 -111.91(13) . . . . ?
C1 C5 C6 C7 69.02(15) 8_657 . . . ?
C4 C5 C6 C11 67.63(16) . . . . ?
C1 C5 C6 C11 -111.45(13) 8_657 . . . ?
C11 C6 C7 C8 0.37(19) . . . . ?
C5 C6 C7 C8 179.92(11) . . . . ?
C6 C7 C8 C9 -0.6(2) . . . . ?
C7 C8 C9 C10 0.4(2) . . . . ?
C8 C9 C10 C11 0.0(2) . . . . ?
C9 C10 C11 C6 -0.2(2) . . . . ?
C7 C6 C11 C10 0.05(19) . . . . ?
C5 C6 C11 C10 -179.49(12) . . . . ?
C12A O1 C12A C13 75.27(14) 2 . . . ?
Al1 O1 C12A C13 -104.73(14) . . . . ?
C12B O1 C12B C13 -84.4(3) 2 . . . ?
Al1 O1 C12B C13 95.6(3) . . . . ?
