Formation of self-assembled supramolecular polymers by anti-electrostatic anion-anion and halogen bonding interactions.
Zapata, Fabiola; González, Lidia; Bastida, Adolfo; Bautista, Delia; Caballero, Antonio; Chemical communications (Cambridge, England) 56 (2020) 7084–7087; doi:10.1039/d0cc02831b

data_7126615
_publ_section_title
;
 Formation of self-assembled supramolecular polymers by anti-electrostatic
 anion-anion and halogen bonding interactions.
;
_journal_issue                   52
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              7084
_journal_page_last               7087
_journal_paper_doi               10.1039/d0cc02831b
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C6 H9 N3 O2'
_chemical_formula_sum            'C6 H9 N3 O2'
_chemical_formula_weight         155.16
_chemical_name_common            L-Histidine
_chemical_name_systematic        L-Histidine
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc21fd74
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-01-09 deposited with the CCDC.	2020-05-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.27(5)
_cell_length_b                   7.44(5)
_cell_length_c                   18.99(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    96(2)
_cell_measurement_theta_max      0.00
_cell_measurement_theta_min      0.00
_cell_volume                     745(9)
_computing_cell_refinement       'XDS(Kabsch, 2018)'
_computing_data_collection       'XDS(Kabsch, 2018)'
_computing_data_reduction        'XDS(Kabsch, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SIR2014 (Burla et al., 2015)'
_diffrn_ambient_temperature      96(2)
_diffrn_measured_fraction_theta_full 0.882
_diffrn_measured_fraction_theta_max 0.882
_diffrn_measurement_device_type  JEM-2200FS
_diffrn_measurement_method       'rotation electron diffraction'
_diffrn_radiation_type           electron
_diffrn_radiation_wavelength     0.02508
_diffrn_reflns_av_unetI/netI     0.2356
_diffrn_reflns_Laue_measured_fraction_full 0.882
_diffrn_reflns_Laue_measured_fraction_max 0.882
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            417
_diffrn_reflns_point_group_measured_fraction_full 0.558
_diffrn_reflns_point_group_measured_fraction_max 0.558
_diffrn_reflns_theta_full        0.708
_diffrn_reflns_theta_max         0.708
_diffrn_reflns_theta_min         0.076
_exptl_absorpt_coefficient_mu    0.012
_exptl_absorpt_correction_T_max  0.00
_exptl_absorpt_correction_T_min  0.00
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_description       nanocrystal
_exptl_crystal_F_000             328
_refine_diff_density_max         0.647
_refine_diff_density_min         -0.844
_refine_diff_density_rms         0.224
_refine_ls_abs_structure_details
;
 All f" are zero, so absolute structure could not be determined
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.539
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     50
_refine_ls_number_reflns         417
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.533
_refine_ls_R_factor_all          0.2041
_refine_ls_R_factor_gt           0.1981
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4176
_refine_ls_wR_factor_ref         0.4285
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    0.000
_reflns_Friedel_fraction_max     0.000
_reflns_number_gt                383
_reflns_number_total             417
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc02831b2.cif
_cod_data_source_block           l-histidine-A
_cod_depositor_comments          'Adding full bibliography for 7126615.cif.'
_cod_database_code               7126615
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              86655
_shelx_hkl_checksum              53328