Stacked, twisted, and porous: structural diversity in photoactive porphyrin-based metal-organic frameworks.
Kenny, Mitchell S.; Gładysiak, Andrzej; Lessard, Jacob M.; Pyle, Dylan; Stylianou, Kyriakos C.; Chemical communications (Cambridge, England) 61 (2025) 18906–18909; doi:10.1039/d5cc03635f

data_7135003
_publ_section_title
;
 Stacked, twisted, and porous: structural diversity in photoactive
 porphyrin-based metal-organic frameworks.
;
_journal_issue                   95
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              18906
_journal_page_last               18909
_journal_paper_doi               10.1039/d5cc03635f
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'C56 H36 N10 O9 Pd Zn2, [+ solvents]'
_chemical_formula_sum            'C56 H36 N10 O9 Pd Zn2'
_chemical_formula_weight         1230.09
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2025-07-25
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7311)
;
_audit_update_record
;
2025-07-26 deposited with the CCDC.	2025-09-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.495(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.815(2)
_cell_length_b                   9.9064(5)
_cell_length_c                   31.625(2)
_cell_measurement_reflns_used    10512
_cell_measurement_temperature    173
_cell_measurement_theta_max      50.2004
_cell_measurement_theta_min      4.5312
_cell_volume                     7114.9(9)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      173
_diffrn_measured_fraction_theta_full 0.776
_diffrn_measured_fraction_theta_max 0.776
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_av_unetI/netI     0.0691
_diffrn_reflns_Laue_measured_fraction_full 0.776
_diffrn_reflns_Laue_measured_fraction_max 0.776
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            13357
_diffrn_reflns_point_group_measured_fraction_full 0.776
_diffrn_reflns_point_group_measured_fraction_max 0.776
_diffrn_reflns_theta_full        51.762
_diffrn_reflns_theta_max         51.762
_diffrn_reflns_theta_min         3.259
_exptl_absorpt_coefficient_mu    3.222
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88606
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'CrysAlisPro 1.171.43.128a (Rigaku Oxford Diffraction, 2024)'
_exptl_crystal_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.148
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             2480
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.381
_refine_diff_density_min         -0.412
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     705
_refine_ls_number_reflns         6106
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0698
_refine_ls_R_factor_gt           0.0544
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0818P)^2^+7.4284P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1476
_refine_ls_wR_factor_ref         0.1545
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4695
_reflns_number_total             6106
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc03635f2.cif
_cod_data_source_block           BVR-25
_cod_depositor_comments
'Adding full bibliography for 7135001--7135004.cif.'
_cod_database_code               7135003
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.882
_shelx_estimated_absorpt_t_min   0.644
_olex2_refinement_description
;
1. Fixed Uiso
 At 1 times of:
  All N(H) groups, All N(H,H) groups
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N3A(H3A), C4(H4), C34(H34), C40(H40), C35(H35), C7(H7), C39(H39), C8A(H8A),
 C6(H6), C3(H3), C10(H10), C11(H11), C2A(H2A), C22(H22), C47(H47), C43(H43),
 C16(H16), C31(H31), C44(H44), C46(H46), C23(H23), C15(H15), C28(H28), C32(H32),
  C20(H20), C27(H27), C19(H19), C2D(H2D)
2.b X=CH2 refined with riding coordinates:
 N10A(H10A,H10B)
2.c Idealised Me refined as rotating group:
 C4D(H4DA,H4DB,H4DC), C5D(H5DA,H5DB,H5DC)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 664 electrons were 
found in a volume of 2888\%A^3^ in 2 voids per unit cell. 
This is consistent with the presence of 
3[C3H7NO], 1[C2H8N] per Asymmetric Unit 
which account for 588 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              95182
_shelx_hkl_checksum              41792
_shelx_fab_checksum              39886
_olex2_submission_special_instructions 'No special instructions were received'