Poly-histidine grafting leading to fishbone-like architectures
Razzano, Vincenzo; Paolino, Marco; Reale, Annalisa; Giuliani, Germano; Donati, Alessandro; Giorgi, Gianluca; Artusi, Roberto; Caselli, Gianfranco; Visintin, Michela; Makovec, Francesco; Battiato, Salvatore; Samperi, Filippo; Villafiorita-Monteleone, Francesca; Botta, Chiara; Cappelli, Andrea; RSC Advances 8 (2018) 8638–; doi:10.1039/C8RA00315G

data_7230189
_publ_section_title
;
 Poly-histidine grafting leading to fishbone-like architectures
;
_journal_issue                   16
_journal_name_full               'RSC Advances'
_journal_page_first              8638
_journal_paper_doi               10.1039/C8RA00315G
_journal_volume                  8
_journal_year                    2018
_chemical_formula_moiety         'C39 H33 N2 O6, 2(C H Cl3), Cl'
_chemical_formula_sum            'C41 H35 Cl7 N2 O6'
_chemical_formula_weight         899.86
_chemical_name_systematic
'1,3-Bis[(E)-2-(methoxycarbonyl)-3-[6-(prop-2-ynyloxy)-naphthalen-2-yl]allyl]-1H-imidazol-3-ium chloride x 2CHCl3'
_space_group_crystal_system      monoclinic
_space_group_IT_number           8
_space_group_name_Hall           'C -2y'
_space_group_name_H-M_alt        'C 1 m 1'
_symmetry_space_group_name_Hall  'C -2y'
_symmetry_space_group_name_H-M   'C 1 m 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2016-09-17 deposited with the CCDC.
2018-02-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.290(11)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.2450(13)
_cell_length_b                   25.069(2)
_cell_length_c                   8.5267(9)
_cell_measurement_reflns_used    1800
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.8975
_cell_measurement_theta_min      2.2019
_cell_volume                     2122.2(4)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.42 (release 29-05-2009 CrysAlis171 .NET)
(compiled May 29 2009,17:40:42)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.42 (release 29-05-2009 CrysAlis171 .NET)
(compiled May 29 2009,17:40:42)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.42 (release 29-05-2009 CrysAlis171 .NET)
(compiled May 29 2009,17:40:42)
;
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0827
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.892
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0569
_diffrn_reflns_av_unetI/netI     0.0841
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.892
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            8443
_diffrn_reflns_point_group_measured_fraction_full 0.936
_diffrn_reflns_point_group_measured_fraction_max 0.789
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.961
_diffrn_reflns_theta_min         2.206
_exptl_absorpt_coefficient_mu    0.516
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57602
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_description       plate
_exptl_crystal_F_000             924.0
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.294
_refine_diff_density_min         -0.467
_refine_diff_density_rms         0.060
_refine_ls_abs_structure_details
;
 Flack x determined using 811 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.04(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     269
_refine_ls_number_reflns         4531
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.1300
_refine_ls_R_factor_gt           0.0748
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1015P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1747
_refine_ls_wR_factor_ref         0.2125
_reflns_Friedel_coverage         0.765
_reflns_Friedel_fraction_full    0.872
_reflns_Friedel_fraction_max     0.686
_reflns_number_gt                2570
_reflns_number_total             4531
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ra00315g2.cif
_cod_data_source_block           VC1715
_cod_database_code               7230189
_shelxl_version_number           2013-4
_shelx_res_checksum              85336