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_7135377
_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 Co N10 O4, C H Cl3'
_chemical_formula_sum            'C84 H91 Cl3 Co N10 O4'
_chemical_formula_weight         1469.94
_chemical_name_common            alpha-CoOX1
_chemical_name_systematic        alpha-CoOX1
_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
_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                 101.462(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.623(2)
_cell_length_b                   14.1656(15)
_cell_length_c                   32.426(4)
_cell_measurement_reflns_used    9936
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      36.14
_cell_measurement_theta_min      2.30
_cell_volume                     8833.7(17)
_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, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_diffrn_ambient_temperature      113.15
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device
;
Rigaku AFC11 Saturn724+ (4x4 bin mode)
;
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0561
_diffrn_reflns_av_unetI/netI     0.0351
_diffrn_reflns_Laue_measured_fraction_full 0.962
_diffrn_reflns_Laue_measured_fraction_max 0.962
_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            25143
_diffrn_reflns_point_group_measured_fraction_full 0.962
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        36.242
_diffrn_reflns_theta_max         36.242
_diffrn_reflns_theta_min         3.237
_diffrn_source                   'Rotating Anode'
_exptl_absorpt_coefficient_mu    2.747
_exptl_absorpt_correction_T_max  .7654
_exptl_absorpt_correction_T_min  .5468
_exptl_absorpt_correction_type   multi-scan
_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    1.105
_exptl_crystal_description       plate
_exptl_crystal_F_000             3100
_exptl_crystal_size_max          0.473
_exptl_crystal_size_mid          0.284
_exptl_crystal_size_min          0.049
_refine_diff_density_max         0.305
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         4009
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0771
_refine_ls_R_factor_gt           0.0701
_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^)+(0.1176P)^2^+39.8663P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1933
_refine_ls_wR_factor_ref         0.2006
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3504
_reflns_number_total             4009
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc06796k2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7135377--7135378.cif.'
_cod_original_cell_volume        8833.8(16)
_cod_database_code               7135377
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_max   0.877
_shelx_estimated_absorpt_t_min   0.356
_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
 H1-H13C
 2.5 with sigma of 0.02
 H3-H62A
 2.5 with sigma of 0.02
 H4-H81B
 2.5 with sigma of 0.02
 H4-H82B
 2.5 with sigma of 0.02
 H1-H18B
 2.5 with sigma of 0.02
 H3-H59A
 2.5 with sigma of 0.02
3.a Ternary CH refined with riding coordinates:
 C1CL(H1CL)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3A), C7(H7), C11(H11), C21(H21), C33(H33), C37(H37), C47(H47),
 C48(H48), C52(H52), C56(H56), C66(H66), C67(H67), C71(H71), C75(H75)
3.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C17(H17A,H17B,
 H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C39(H39A,H39B,H39C), C40(H40A,
 H40B,H40C), C41(H41A,H41B,H41C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C),
 C45(H45A,H45B,H45C), C58(H58A,H58B,H58C), C59(H59A,H59B,H59C), C60(H60A,H60B,
 H60C), C62(H62A,H62B,H62C), C63(H63A,H63B,H63C), C64(H64A,H64B,H64C), C77(H77A,
 H77B,H77C), C78(H78A,H78B,H78C), C79(H79A,H79B,H79C), C81(H81A,H81B,H81C),
 C82(H82A,H82B,H82C), C83(H83A,H83B,H83C)
3.d Idealised tetrahedral OH refined as rotating group:
 O1(H1), O3(H3), O4(H4)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              33360
_shelx_hkl_checksum              45826
_shelx_fab_checksum              52981
_olex2_submission_special_instructions 'No special instructions were received'