A hydrogen-bonded organic framework based on redox-active tri(dithiolylidene)cyclohexanetrione.
Shivakumar, Kilingaru I.; Noro, Shin-Ichiro; Yamaguchi, Yuna; Ishigaki, Yusuke; Saeki, Akinori; Takahashi, Kiyonori; Nakamura, Takayoshi; Hisaki, Ichiro; Chemical communications (Cambridge, England) 57 (2021) 1157–1160; doi:10.1039/d0cc07776c

data_7127777
_publ_section_title
;
 A hydrogen-bonded organic framework based on redox-active
 tri(dithiolylidene)cyclohexanetrione.
;
_journal_issue                   9
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1157
_journal_page_last               1160
_journal_paper_doi               10.1039/d0cc07776c
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C57 H30 O15 S6, 2(C8 H8 O2)'
_chemical_formula_sum            'C73 H46 O19 S6'
_chemical_formula_weight         1419.51
_chemical_name_common            CPDC
_chemical_name_systematic
'hexakis(carboxyphenyl) tri(dithiolylidene)cyclohexanetrione'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2020-10-16 deposited with the CCDC.	2021-01-06 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.348(4)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   20.5397(8)
_cell_length_b                   42.5569(12)
_cell_length_c                   8.5642(4)
_cell_measurement_reflns_used    3605
_cell_measurement_temperature    100
_cell_measurement_theta_max      71.05
_cell_measurement_theta_min      3.76
_cell_volume                     7485.9(5)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'CrystalStructure 4.3'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_structure_refinement  'SHELXL Version 2018/1 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Rigaku MicroMax-007HF'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0640
_diffrn_reflns_av_unetI/netI     0.0821
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -50
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            18146
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.069
_diffrn_reflns_theta_max         67.069
_diffrn_reflns_theta_min         2.076
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.255
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.820
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             2928.00
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: dimethylacetamide, methyl benzoate'
_exptl_crystal_size_max          0.091
_exptl_crystal_size_mid          0.019
_exptl_crystal_size_min          0.019
_refine_diff_density_max         0.65
_refine_diff_density_min         -0.45
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     536
_refine_ls_number_reflns         6538
_refine_ls_number_restraints     163
_refine_ls_R_factor_all          0.0992
_refine_ls_R_factor_gt           0.0671
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1322P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1813
_refine_ls_wR_factor_ref         0.2048
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4338
_reflns_number_total             6538
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            d0cc07776c2.cif
_cod_data_source_block           CPDC-1
_cod_depositor_comments          'Adding full bibliography for 7127777.cif.'
_cod_database_code               7127777
_shelx_res_checksum              73120
_shelx_fab_checksum              80832