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_7126499
_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         '2(C20 H11 O8), C24 H20 N2'
_chemical_formula_sum            'C64 H42 N2 O16'
_chemical_formula_weight         1094.99
_chemical_name_systematic        Isocoumarin-3-aqcid.DEPN
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_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                90
_cell_angle_beta                 100.155(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.4167(5)
_cell_length_b                   28.6453(15)
_cell_length_c                   20.8697(12)
_cell_measurement_reflns_used    9623
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      148.7
_cell_measurement_theta_min      9.135
_cell_volume                     4952.8(5)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.02
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 VENTURE ?-geometry diffractometer'
_diffrn_measurement_method       'Area detector phi/chi scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0846
_diffrn_reflns_av_unetI/netI     0.0543
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            60014
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.241
_diffrn_reflns_theta_min         2.647
_exptl_absorpt_coefficient_mu    0.888
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0978 before and 0.0821 after correction. The Ratio of minimum to maximum transmission is 0.8619. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             2272
_exptl_crystal_recrystallization_method
'slow evaporation from nitromethane/methanol (v:v 4:1)'
_exptl_crystal_size_max          0.129
_exptl_crystal_size_mid          0.071
_exptl_crystal_size_min          0.039
_exptl_transmission_factor_max   0.7427
_exptl_transmission_factor_min   0.6401
_refine_diff_density_max         0.370
_refine_diff_density_min         -0.258
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     752
_refine_ls_number_reflns         9044
_refine_ls_number_restraints     633
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0790
_refine_ls_R_factor_gt           0.0589
_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^)+(0.1049P)^2^+1.6353P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1595
_refine_ls_wR_factor_ref         0.1752
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6833
_reflns_number_total             9044
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc02671a2.cif
_cod_data_source_block           isodepn_0m
_cod_depositor_comments
'Adding full bibliography for 7126497--7126499.cif.'
_cod_database_code               7126499
_shelx_shelxl_version_number     2016/4
_shelx_estimated_absorpt_t_max   0.966
_shelx_estimated_absorpt_t_min   0.894
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All N(H) groups, All O(H) groups
2. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C4(H4), C5(H5), C6(H6), C7(H7),
 C9(H9), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C4(H4), C5(H5), C6(H6), C7(H7),
  C9(H9), C2(H2A), C3(H3), C4(H4), C6(H6), C7(H7), C8(H8), C11(H11), C12(H12),
 C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C21(H21), C22(H22),
  C23(H23), C24(H24)
;
_shelx_res_checksum              76543
_shelx_hkl_checksum              46288
_olex2_submission_special_instructions 'No special instructions were received'