H-Bonded anion-anion complex trapped in a squaramido-based receptor.
Prohens, Rafel; Portell, Anna; Font-Bardia, Mercè; Bauzá, Antonio; Frontera, Antonio; Chemical communications (Cambridge, England) 54 (2018) 1841–1844; doi:10.1039/c7cc09241e

data_7120983
_publ_section_title
;
 H-Bonded anion-anion complex trapped in a squaramido-based receptor.
;
_journal_issue                   15
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1841
_journal_page_last               1844
_journal_paper_doi               10.1039/c7cc09241e
_journal_volume                  54
_journal_year                    2018
_chemical_formula_sum            'C33 H62 N8 O16'
_chemical_formula_weight         826.90
_chemical_name_systematic
'3,4-Bis(2-dimethylamino-ethylamino)-cyclobut-3-ene-1,2-dione fumaric acid cocrystal'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2012
_audit_update_record
;
2017-12-01 deposited with the CCDC.
2017-12-12 downloaded from the CCDC.
;
_cell_angle_alpha                73.83(5)
_cell_angle_beta                 83.92(6)
_cell_angle_gamma                78.69(6)
_cell_formula_units_Z            1
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_cell_length_b                   13.132(11)
_cell_length_c                   13.815(13)
_cell_measurement_reflns_used    1542
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31
_cell_measurement_theta_min      3
_cell_volume                     1057.1(19)
_computing_cell_refinement       'AUTOMAR (Claudio Klein, 2007)'
_computing_data_collection       'MARXDS (Claudio Klein, 2005)'
_computing_data_reduction        'MARSCALE (Claudio Klein, 2007)'
_computing_molecular_graphics    'ORTEP (Brueggermann and Smith, 1990)'
_computing_publication_material  'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.929
_diffrn_measured_fraction_theta_max 0.807
_diffrn_measurement_device_type  MAR345
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.2091
_diffrn_reflns_Laue_measured_fraction_full 0.929
_diffrn_reflns_Laue_measured_fraction_max 0.807
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6197
_diffrn_reflns_point_group_measured_fraction_full 0.929
_diffrn_reflns_point_group_measured_fraction_max 0.807
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.521
_diffrn_reflns_theta_min         1.929
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.104
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_description       prim
_exptl_crystal_F_000             444
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_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.574
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_refine_diff_density_rms         0.060
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.885
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     279
_refine_ls_number_reflns         6189
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      0.962
_refine_ls_R_factor_all          0.1770
_refine_ls_R_factor_gt           0.0826
_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^)+(0.1016P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2102
_refine_ls_wR_factor_ref         0.2466
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2144
_reflns_number_total             6189
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7cc09241e2.cif
_cod_data_source_block           anom101b
_cod_depositor_comments          'Adding full bibliography for 7120983.cif.'
_cod_database_code               7120983
_shelxl_version_number           2012-9
_shelx_res_checksum              16421