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_7718611
_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         'C40 H28 N2 O14 S2 Zn2, 6[C3H7NO]'
_chemical_formula_sum            'C58 H70 N8 O20 S2 Zn2'
_chemical_formula_weight         1394.08
_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                   29.2673(6)
_cell_length_b                   29.2673(6)
_cell_length_c                   31.1360(8)
_cell_measurement_reflns_used    13834
_cell_measurement_temperature    233(2)
_cell_measurement_theta_max      17.0460
_cell_measurement_theta_min      1.6200
_cell_volume                     23097.2(9)
_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_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'PILATUS3 X CdTe 1M'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_wavelength     0.414
_diffrn_reflns_av_R_equivalents  0.0912
_diffrn_reflns_av_unetI/netI     0.0361
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            56383
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        12.499
_diffrn_reflns_theta_max         12.499
_diffrn_reflns_theta_min         1.454
_diffrn_source                   Synchrotron
_exptl_absorpt_coefficient_mu    0.134
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.24486
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.94a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.902
_exptl_crystal_description       block
_exptl_crystal_F_000             6534
_exptl_crystal_size_max          0.01
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.183
_refine_diff_density_min         -1.080
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         3293
_refine_ls_number_restraints     74
_refine_ls_restrained_S_all      1.169
_refine_ls_R_factor_all          0.0728
_refine_ls_R_factor_gt           0.0681
_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^)+(0.1384P)^2^+79.5927P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2088
_refine_ls_wR_factor_ref         0.2153
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2934
_reflns_number_total             3293
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt00721f2.cif
_cod_data_source_block           48_zniprppto2_a
_cod_depositor_comments
'Adding full bibliography for 7718601--7718612.cif.'
_cod_original_cell_volume        23097.2(11)
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_database_code               7718611
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.999
_shelx_estimated_absorpt_t_min   0.999
_olex2_refinement_description
;
1. Restrained distances
 C11-C12
 1.5 with sigma of 0.001
 C11-C13
 1.5 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
N1 \\sim C8 \\sim C9 \\sim C11 \\sim C12 \\sim C10: within 1.7A with sigma of
0.001 and sigma for terminal atoms of 0.001 within 1.7A
C12 \\sim C11 \\sim C13: within 1.7A with sigma of 0.01 and sigma for terminal
atoms of 0.01 within 1.7A
O5 \\sim S1 \\sim O4: within 1.7A with sigma of 0.01 and sigma for terminal
atoms of 0.01 within 1.7A
Uanis(O4) \\sim Ueq, Uanis(S1) \\sim Ueq, Uanis(O5) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.01
Uanis(C13) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
3. Others
 Fixed Sof: C11(0.5) H11(0.5) C12(0.5) H12A(0.5) H12B(0.5) H12C(0.5) C13(0.5)
 H13A(0.5) H13B(0.5) H13C(0.5)
4.a Ternary CH refined with riding coordinates:
 C11(H11)
4.b Me refined with riding coordinates:
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C)
4.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C7(H7), C10(H10)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              11531
_shelx_hkl_checksum              53737
_shelx_fab_checksum              94121
_platon_squeeze_special_details
;
A solvent mask was calculated and 2202 electrons were 
found in a volume of 16044\%A^3^ in 1 void per unit cell. 
This is consistent with the presence of 
6[C3H7NO] per Formula Unit 
which account for 2160 electrons 
per unit cell.
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'