Phenothiazine-dioxide-based Cu-MOFs: preserving porosity through the incorporation of substituents into organic linkers.
Sugamata, Koh; Furukawa, Riko; Amanokura, Natsuki; Minoura, Mao; Dalton transactions (Cambridge, England : 2003) 54 (2025) 8813–8818; doi:10.1039/d5dt00721f

data_7718601
_publ_section_title
;
 Phenothiazine-dioxide-based Cu-MOFs: preserving porosity through the
 incorporation of substituents into organic linkers.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8813
_journal_page_last               8818
_journal_paper_doi               10.1039/d5dt00721f
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C42 H16 Cu2 N2 O14 S2, 10[C3H7NO]'
_chemical_formula_sum            'C72 H86 Cu2 N12 O24 S2'
_chemical_formula_weight         1694.72
_chemical_name_systematic        CuAntPTDO
_space_group_crystal_system      trigonal
_space_group_IT_number           166
_space_group_name_Hall           '-R 3 2"'
_space_group_name_H-M_alt        'R -3 m :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2025-04-23
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2025-04-23 deposited with the CCDC.	2025-04-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            9
_cell_length_a                   29.1655(5)
_cell_length_b                   29.1655(5)
_cell_length_c                   31.1656(8)
_cell_measurement_reflns_used    13171
_cell_measurement_temperature    233(2)
_cell_measurement_theta_max      15.6290
_cell_measurement_theta_min      1.6190
_cell_volume                     22958.6(8)
_computing_cell_refinement       'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      233.15
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'PILATUS3 X CdTe 1M'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.4135
_diffrn_reflns_av_R_equivalents  0.1037
_diffrn_reflns_av_unetI/netI     0.0333
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            70902
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        13.278
_diffrn_reflns_theta_max         13.278
_diffrn_reflns_theta_min         1.625
_exptl_absorpt_coefficient_mu    0.129
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73223
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.103
_exptl_crystal_description       block
_exptl_crystal_F_000             7956
_exptl_crystal_size_max          0.01
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.588
_refine_diff_density_min         -0.292
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.148
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         3913
_refine_ls_number_restraints     116
_refine_ls_restrained_S_all      1.190
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0455
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0838P)^2^+12.6781P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1421
_refine_ls_wR_factor_ref         0.1463
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3322
_reflns_number_total             3913
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt00721f2.cif
_cod_data_source_block           62_cuantppto2_autored_a
_cod_depositor_comments
'Adding full bibliography for 7718601--7718612.cif.'
_cod_original_cell_volume        22958.6(10)
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_database_code               7718601
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.999
_shelx_estimated_absorpt_t_min   0.999
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C00J_$1-C10_$1
 1.45 with sigma of 0.01
 C00K_$1-C11_$1
 1.45 with sigma of 0.01
 C00C_$1-C00G_$1
 1.45 with sigma of 0.01
 C00C_$1-C00B_$1
 1.45 with sigma of 0.01
 C11_$1-C10
 1.35 with sigma of 0.01
 C00G_$1-C00B
 1.35 with sigma of 0.01
 C10_$1-C11
 1.35 with sigma of 0.01
 C00B_$1-C00G
 1.35 with sigma of 0.01
 C00A-O8 \\sim C00A-O8A
 with sigma of 0.04
 S1-C00A \\sim S1A-C00A
 with sigma of 0.02
 C00A-O7 \\sim C00A-O7A
 with sigma of 0.04
 O7-O8 \\sim O7A-O8A
 with sigma of 0.04
 S1-O8 \\sim S1A-O8A
 with sigma of 0.02
 S1-O7 \\sim S1A-O7A
 with sigma of 0.02
3. Rigid bond restraints
 C00A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
S1 \\sim O8 \\sim O7: within 2A with sigma of 0.02 and sigma for terminal atoms
of 0.04 within 2A
S1A \\sim O7A \\sim O8A \\sim O7 \\sim S1 \\sim O8: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(C00A) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(O8) \\sim Ueq, Uanis(S1) \\sim Ueq, Uanis(O7) \\sim Ueq: with sigma of
0.02 and sigma for terminal atoms of 0.04
Uanis(O7A) \\sim Ueq, Uanis(S1A) \\sim Ueq, Uanis(O8A) \\sim Ueq: with sigma of
0.1 and sigma for terminal atoms of 0.2
Uanis(S1A) \\sim Ueq, Uanis(O7A) \\sim Ueq, Uanis(O8A) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.01
5. Others
 Sof(S1A)=Sof(O8A)=Sof(O7A)=0.5*(1-FVAR(2))
 Sof(S1)=Sof(O7)=Sof(O8)=0.5*FVAR(2)
6.a Aromatic/amide H refined with riding coordinates:
 C00D(H00D), C00I(H00I), C00J(H00J), C00K(H00K), C10(H10), C11(H11)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 3659 electrons were 
found in a volume of 16511\%A^3^ in 1 void per unit cell. 
This is consistent with the presence of 
10[C3H7NO] per Formula Unit 
which account for 3600 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              55911
_shelx_hkl_checksum              90218
_shelx_fab_checksum              98674
_platon_squeeze_special_details
;
A solvent mask was calculated and 2177 electrons were 
found in a volume of 16184\%A^3^ in 1 void per unit cell. 
This is consistent with the presence of 
7[C3H7NO] per Formula Unit 
which account for 2520 electrons 
per unit cell.
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'