Aluminium porphyrins catalyse the hydrogenation of CO<sub>2</sub> with H<sub>2</sub>.
Kumar, Nitin; Gastelu, Gabriela; Zábranský, Martin; Kukla, Jaroslav; Uranga, Jorge G.; Hulla, Martin; Chemical science 15 (2024) 20573–20581; doi:10.1039/d4sc03665d

data_1573211
_publ_section_title
;
 Aluminium porphyrins catalyse the hydrogenation of CO<sub>2</sub> with
 H<sub>2</sub>.
;
_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       '\f and \w 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/[\s^2^(Fo^2^)+(0.0374P)^2^+1.1782P] where P=(Fo^2^+2Fc^2^)/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 > 2\s(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_estimated_absorpt_t_min   0.973
_shelx_estimated_absorpt_t_max   0.986
_shelx_res_checksum              62431
_shelx_hkl_checksum              56989