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_7718605
_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         'C34 H18 Cu2 N2 O14 S2, 6[C3H7NO]'
_chemical_formula_sum            'C52 H60 Cu2 N8 O20 S2'
_chemical_formula_weight         1308.28
_space_group_crystal_system      hexagonal
_space_group_IT_number           194
_space_group_name_Hall           '-P 6c 2c'
_space_group_name_H-M_alt        'P 63/m m c'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2025-04-18
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2025-04-19 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            12
_cell_length_a                   29.8395(10)
_cell_length_b                   29.8395(10)
_cell_length_c                   43.3839(12)
_cell_measurement_reflns_used    9478
_cell_measurement_temperature    233(2)
_cell_measurement_theta_max      13.8830
_cell_measurement_theta_min      1.6260
_cell_volume                     33453.6(18)
_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     0.4136
_diffrn_reflns_av_R_equivalents  0.1934
_diffrn_reflns_av_unetI/netI     0.0779
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            86198
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        11.934
_diffrn_reflns_theta_max         11.934
_diffrn_reflns_theta_min         1.464
_exptl_absorpt_coefficient_mu    0.111
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.19251
_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    0.779
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             8136
_exptl_crystal_size_max          0.01
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.600
_refine_diff_density_min         -0.312
_refine_diff_density_rms         0.053
_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     282
_refine_ls_number_reflns         6369
_refine_ls_number_restraints     198
_refine_ls_restrained_S_all      1.168
_refine_ls_R_factor_all          0.0770
_refine_ls_R_factor_gt           0.0599
_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^)+(0.1135P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1722
_refine_ls_wR_factor_ref         0.1842
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4594
_reflns_number_total             6369
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt00721f2.cif
_cod_data_source_block           17_cuhpto2_a
_cod_depositor_comments
'Adding full bibliography for 7718601--7718612.cif.'
_cod_original_cell_volume        33454(2)
_cod_database_code               7718605
_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, All C(H,H) groups
2. Rigid bond restraints
 O4, S2, O3, O2, S1, O1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
O4 \\sim S2 \\sim O3 \\sim O2 \\sim S1 \\sim O1: within 1.7A with sigma of 0.01
and sigma for terminal atoms of 0.01 within 1.7A
O1 \\sim S1 \\sim O2 \\sim O3 \\sim O4 \\sim S2: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.01 within 2A
C3 \\sim C2 \\sim C7 \\sim C6 \\sim C5 \\sim C4 \\sim N1: within 1.7A with
sigma of 0.01 and sigma for terminal atoms of 0.01 within 1.7A
N1 \\sim C11 \\sim C16 \\sim C15 \\sim C14 \\sim C13 \\sim C12: within 1.7A
with sigma of 0.01 and sigma for terminal atoms of 0.01 within 1.7A
Uanis(S1) \\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(O1) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.01
Uanis(O3) \\sim Ueq, Uanis(O4) \\sim Ueq, Uanis(S2) \\sim Ueq, Uanis(O3) \\sim
Ueq, Uanis(S2) \\sim Ueq, Uanis(O4) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.01
Uanis(O11) \\sim Ueq, Uanis(O10) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.01
Uanis(C9) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(N1) \\sim
Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
4. Others
 Sof(S1)=Sof(O1)=Sof(O2)=1-FVAR(1)
 Sof(S2)=Sof(O3)=Sof(O4)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C13(H13), C4(H4), C12(H12), C9(H9), C15(H15), C7(H7)
;
_shelx_res_checksum              18934
_shelx_hkl_checksum              20982
_shelx_fab_checksum              6687
_platon_squeeze_special_details
;
A solvent mask was calculated and 2684 electrons were 
found in a volume of 25176\%A^3^ in 1 void per unit cell. 
This is consistent with the presence of 
6[C3H7NO] per Formula Unit 
which account for 2880 electrons 
per unit cell.
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'