Superstructural diversity in salt-cocrystals: higher-order hydrogen-bonded assemblies formed using U-shaped dications and with assistance of π<sup>-</sup>-π stacking.
Yelgaonkar, Shweta P.; Kiani, Daniyal; Baltrusaitis, Jonas; MacGillivray, Leonard R.; Chemical communications (Cambridge, England) 56 (2020) 6708–6710; doi:10.1039/d0cc02671a

data_7126498
_publ_section_title
;
 Superstructural diversity in salt-cocrystals: higher-order
 hydrogen-bonded assemblies formed using U-shaped dications and with
 assistance of \p<sup>-</sup>-\p stacking.
;
_journal_issue                   49
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              6708
_journal_page_last               6710
_journal_paper_doi               10.1039/d0cc02671a
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C20 H11 O8, C10 H5 O4, C10 H6 O4, C24 H16 N2'
_chemical_formula_sum            'C64 H38 N2 O16'
_chemical_formula_weight         1090.96
_chemical_name_systematic        Isocoumarin-3-acid-DAPN
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2019-03-22
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_audit_update_record
;
2019-03-27 deposited with the CCDC.	2020-05-07 downloaded from the CCDC.
;
_cell_angle_alpha                110.471(5)
_cell_angle_beta                 93.635(5)
_cell_angle_gamma                106.238(5)
_cell_formula_units_Z            2
_cell_length_a                   8.8579(9)
_cell_length_b                   15.7231(16)
_cell_length_c                   20.017(2)
_cell_measurement_reflns_used    6389
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      52.13
_cell_measurement_theta_min      4.801
_cell_volume                     2467.0(5)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker Neditonius APEX II Kappa'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0558
_diffrn_reflns_av_unetI/netI     0.0793
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            38303
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.467
_diffrn_reflns_theta_min         2.208
_exptl_absorpt_coefficient_mu    0.107
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0609 before and 0.0523 after correction. The Ratio of minimum to maximum transmission is 0.9349. The \l/2 correction factor is 0.00150.'
_exptl_crystal_colour            'light orange'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_description       plate
_exptl_crystal_F_000             1128
_exptl_crystal_recrystallization_method 'slow evaporation-from methanol'
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   0.7454
_exptl_transmission_factor_min   0.6969
_refine_diff_density_max         0.327
_refine_diff_density_min         -0.269
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     752
_refine_ls_number_reflns         10085
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.1144
_refine_ls_R_factor_gt           0.0524
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0560P)^2^+0.4880P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1112
_refine_ls_wR_factor_ref         0.1325
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5890
_reflns_number_total             10085
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc02671a2.cif
_cod_data_source_block           mcg18171
_cod_depositor_comments
'Adding full bibliography for 7126497--7126499.cif.'
_cod_original_cell_volume        2467.0(4)
_cod_database_code               7126498
_shelx_shelxl_version_number     2016/4
_shelx_estimated_absorpt_t_max   0.997
_shelx_estimated_absorpt_t_min   0.986
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00Y(H00Y), C010(H010), C011(H011), C012(H012), C013(H013), C014(H014),
 C018(H018), C01A(H01A), C01B(H01B), C01D(H01D), C01E(H01E), C01F(H01F),
 C01G(H01G), C01H(H01H), C01I(H01I), C01J(H01J), C01K(H01K), C01L(H01L),
 C01P(H01P), C01S(H01S), C01T(H01T), C01U(H01U), C01V(H01V), C01W(H01W),
 C01X(H01X), C01Y(H01Y), C021(H021), C022(H022), C023(H023), C025(H025),
 C027(H027), C028(H028), C029(H029), C02A(H02A)
2.b Idealised tetrahedral OH refined as rotating group:
 O00A(H00A)
;
_shelx_res_checksum              72559
_shelx_hkl_checksum              95408
_olex2_submission_special_instructions 'No special instructions were received'