Shape-dependent photocatalytic H2 production photosensitized by different self-assembled forms of a zinc(II) porphyrin
Coutsolelos, Athanassios G.; Angaridis, Panagiots; Orfanos, Emmanuel; Ladomenou, Kalliopi; Dalton Transactions  (2022) –; doi:10.1039/D2DT00556E

data_7710183
_publ_section_title
;
 Shape-dependent photocatalytic H2 production photosensitized by different
 self-assembled forms of a zinc(II) porphyrin
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00556E
_journal_year                    2022
_chemical_formula_sum            'C26 H22 N2 O Zn0.5'
_chemical_formula_weight         411.14
_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   geom
_audit_block_doi                 10.5517/ccdc.csd.cc2b8pr2
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-02-19 deposited with the CCDC.	2022-05-04 downloaded from the CCDC.
;
_cell_angle_alpha                65.13(3)
_cell_angle_beta                 76.23(3)
_cell_angle_gamma                64.73(3)
_cell_formula_units_Z            2
_cell_length_a                   9.6632(19)
_cell_length_b                   11.266(2)
_cell_length_c                   11.812(2)
_cell_measurement_reflns_used    14146
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      51.2
_cell_measurement_theta_min      3.8
_cell_volume                     1052.3(5)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  STOE
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0
_diffrn_reflns_av_unetI/netI     0.1256
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_number            3938
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.610
_diffrn_reflns_theta_min         1.905
_exptl_absorpt_coefficient_mu    0.630
_exptl_absorpt_correction_T_max  0.9559
_exptl_absorpt_correction_T_min  0.8198
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_description       plank
_exptl_crystal_F_000             430
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.419
_refine_diff_density_min         -0.299
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.742
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         3938
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.742
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_gt           0.0382
_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^)+(0.0245P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0665
_refine_ls_wR_factor_ref         0.0721
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2347
_reflns_number_total             3938
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt00556e2.cif
_cod_data_source_block           zntpp1
_cod_original_cell_volume        1052.4(5)
_cod_original_formula_sum        'C26 H22 N2 O Zn0.50'
_cod_database_code               7710183
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              6089
_shelx_hkl_checksum              7578