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_7718603
_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 H32 N2 O14 S2 Zn2, 5[C3H7NO]'
_chemical_formula_sum            'C57 H67 N7 O19 S2 Zn2'
_chemical_formula_weight         1349.03
_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                   29.2864(12)
_cell_length_b                   29.2864(12)
_cell_length_c                   30.3936(16)
_cell_measurement_reflns_used    10906
_cell_measurement_temperature    233(2)
_cell_measurement_theta_max      21.6950
_cell_measurement_theta_min      2.0580
_cell_volume                     22575.9(18)
_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_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Photon II'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1092
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            51455
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        20.816
_diffrn_reflns_theta_max         20.816
_diffrn_reflns_theta_min         1.740
_exptl_absorpt_coefficient_mu    0.568
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58139
_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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.893
_exptl_crystal_description       block
_exptl_crystal_F_000             6318
_exptl_crystal_size_max          0.01
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.991
_refine_diff_density_min         -0.382
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     157
_refine_ls_number_reflns         2836
_refine_ls_number_restraints     147
_refine_ls_restrained_S_all      1.137
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0643
_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^)+(0.1051P)^2^+114.3616P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1819
_refine_ls_wR_factor_ref         0.1855
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2707
_reflns_number_total             2836
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt00721f2.cif
_cod_data_source_block           230824_zntbuppto2_a
_cod_depositor_comments
'Adding full bibliography for 7718601--7718612.cif.'
_cod_original_cell_volume        22576(2)
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_database_code               7718603
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.994
_shelx_estimated_absorpt_t_min   0.994
_olex2_refinement_description
;
1. Restrained distances
 C007-C00G
 1.4 with sigma of 0.01
 C00B_$1-C00G_$1
 1.4 with sigma of 0.01
 C007-C00B_$1
 1.4 with sigma of 0.01
2. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 1.7A with sigma of 0.01 and sigma
for terminal atoms of 0.01 within 1.7A
Uanis(O6) \\sim Ueq, Uanis(S1) \\sim Ueq, Uanis(O00A) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.01
Uanis(C10) \\sim Ueq, Uanis(C00I) \\sim Ueq, Uanis(C00J) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.01
3. Others
 Fixed Sof: H10B(0.5) H10C(0.5)
4.a Me refined with riding coordinates:
 C00J(H00A,H00D,H00E), C10(H10A,H10B,H10C)
4.b Aromatic/amide H refined with riding coordinates:
 C00B(H00B), C00C(H00C), C00F(H00F), C00H(H00H)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 1715 electrons were 
found in a volume of 15568\%A^3^ in 1 void per unit cell. 
This is consistent with the presence of 
5[C3H7NO] per Formula Unit 
which account for 1800 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              95174
_shelx_hkl_checksum              12822
_shelx_fab_checksum              83503
_platon_squeeze_special_details
;
A solvent mask was calculated and 1884 electrons were 
found in a volume of 15501\%A^3^ in 1 void per unit cell. 
This is consistent with the presence of 
5[C3H7NO] per Formula Unit 
which account for 1800 electrons 
per unit cell.
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'