Central-metal-cation-based modulation of gas adsorption selectivity in porous tetrapyrrolic materials.
Maji, Subrata; Gupta, Prachi; Clowes, Rob; Matsushita, Yoshitaka; Shrestha, Lok Kumar; Slater, Anna G.; Hill, Jonathan P.; Chahal, Mandeep K.; Chemical communications (Cambridge, England) 62 (2026) 5227–5231; doi:10.1039/d5cc06796k

data_7135378
_publ_section_title
;
 Central-metal-cation-based modulation of gas adsorption selectivity in
 porous tetrapyrrolic materials.
;
_journal_issue                   18
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              5227
_journal_page_last               5231
_journal_paper_doi               10.1039/d5cc06796k
_journal_volume                  62
_journal_year                    2026
_chemical_formula_moiety         'C83 H90 Cu N10 O4, 1.85(C H Cl3)'
_chemical_formula_sum            'C84.85 H91.85 Cl5.55 Cu N10 O4'
_chemical_formula_weight         1576.02
_chemical_name_common            alpha-CuOX1
_chemical_name_systematic        alpha-CuOX1
_chemical_properties_physical    Air-sensitive,Oxygen-sensitive
_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     iterative
_audit_creation_date             2025-08-08
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2025-11-10 deposited with the CCDC.	2026-02-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.624(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.665(3)
_cell_length_b                   13.997(2)
_cell_length_c                   32.546(5)
_cell_measurement_reflns_used    9965
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      36.08
_cell_measurement_theta_min      2.29
_cell_volume                     8805(2)
_computing_cell_refinement       'CrystalClear (Rigaku, 1997--2002)'
_computing_data_collection       'CrystalClear (Rigaku, 1997--2002)'
_computing_data_reduction        'CrystalClear (Rigaku, 1997--2002)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_diffrn_ambient_temperature      113.15
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device
;
Rigaku AFC11 Saturn724+ (4x4 bin mode)
;
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0649
_diffrn_reflns_av_unetI/netI     0.0423
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            23754
_diffrn_reflns_point_group_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        36.217
_diffrn_reflns_theta_max         36.217
_diffrn_reflns_theta_min         2.763
_exptl_absorpt_coefficient_mu    2.305
_exptl_absorpt_correction_T_max  0.6598
_exptl_absorpt_correction_T_min  0.4211
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrystalClear (Rigaku, 1997--2002)
;
_exptl_crystal_colour            'dull dark green'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.189
_exptl_crystal_description       plate
_exptl_crystal_F_000             3305
_exptl_crystal_size_max          0.329
_exptl_crystal_size_mid          0.263
_exptl_crystal_size_min          0.029
_refine_diff_density_max         1.296
_refine_diff_density_min         -1.088
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.758
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     546
_refine_ls_number_reflns         4001
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.757
_refine_ls_R_factor_all          0.1379
_refine_ls_R_factor_gt           0.1234
_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          0.3586
_refine_ls_wR_factor_ref         0.3806
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3248
_reflns_number_total             4001
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc06796k2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7135377--7135378.cif.'
_cod_database_code               7135378
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_max   0.936
_shelx_estimated_absorpt_t_min   0.518
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C2CL-Cl6
 1.8 with sigma of 0.02
 C3CL-Cl7
 1.8 with sigma of 0.02
 C3CL-Cl8
 1.8 with sigma of 0.02
 C3CL-Cl9
 1.8 with sigma of 0.02
 H1-H1A
 2.5 with sigma of 0.02
 H1A-HA
 2.5 with sigma of 0.02
 H1A-HE
 2.5 with sigma of 0.02
 H2A-HI
 2.5 with sigma of 0.02
 H-H2A
 2.5 with sigma of 0.02
 H2A-H3
 2.5 with sigma of 0.02
 H4A-H02D
 2.5 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(Cl4) = Uanis(Cl1)
Uanis(Cl5) = Uanis(Cl1)
Uanis(Cl6) = Uanis(Cl1)
Uanis(Cl7) = Uanis(Cl1)
Uanis(Cl8) = Uanis(Cl1)
Uanis(Cl9) = Uanis(Cl1)
Uiso(C3CL) = Uiso(C1CL)
4. Others
 Fixed Sof: C3CL(0.6) H3CL(0.6) C2CL(0.4) H2CL(0.4) C1CL(0.85) H1CL(0.85)
 Cl1(0.85) Cl2(0.85) Cl3(0.85) Cl4(0.4) Cl5(0.4) Cl6(0.4) Cl7(0.6) Cl8(0.6)
 Cl9(0.6)
5.a Ternary CH refined with riding coordinates:
 C3CL(H3CL), C2CL(H2CL), C1CL(H1CL)
5.b Aromatic/amide H refined with riding coordinates:
 C01F(H01F), C01G(H01G), C01H(H01H), C01J(H01J), C01N(H01N), C01P(H01P),
 C01T(H01T), C01X(H01X), C02E(H02G), C02F(H02H), C016(H016), C017(H017),
 C018(H018), C022(H022), C023(H023)
5.c Idealised Me refined as rotating group:
 C01Y(H01A,H01B,H01C), C01Z(H01D,H01E,H01I), C02A(H02A,H02B,H02C), C02D(H02D,
 H02E,H02F), C02G(H02I,H02J,H02K), C02H(H02L,H02M,H02N), C02I(H02O,H02P,H02Q),
 C02J(H02R,H02S,H02T), C02L(H02U,H02V,H02W), C02M(H02X,H02Y,H), C02N(H02Z,HA,
 HB), C02O(H02,HC,HD), C02P(H1,HE,HF), C02Q(H2,HG,HH), C02T(H3,HI,HJ), C02U(H4,
 HK,HL), C02Y(H5,HM,HN), C02Z(H6,HO,HP), C024(H7,HQ,HR), C025(H8,HS,HT),
 C026(H9,HU,HV), C028(H10,HW,HX), C029(H11,HY,HZ), C030(H03A,H03B,H03C)
5.d Idealised tetrahedral OH refined as rotating group:
 O1(H1A), O2(H2A), O4(H4A)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              91768
_shelx_hkl_checksum              76358
_shelx_fab_checksum              73202
_olex2_submission_special_instructions 'No special instructions were received'