Intermolecular interactions of proton transfer compounds: synthesis, crystal structure and Hirshfeld surface analysis
Direm, Amani; Altomare, Angela; Moliterni, Anna; Benali-Cherif, Nourredine; Acta Crystallographica Section B 71 (2015) –; doi:10.1107/S2052520615011300

data_2106621
_publ_section_title
;
 Intermolecular interactions of proton transfer compounds: synthesis,
 crystal structure and Hirshfeld surface analysis
;
_journal_coeditor_code           XK5021
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2052520615011300
_journal_volume                  71
_journal_year                    2015
_chemical_formula_moiety         'C8 H10 N O2, N O3'
_chemical_formula_sum            'C8 H10 N2 O5'
_chemical_formula_weight         214.18
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 101.854(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.3114(10)
_cell_length_b                   6.0032(4)
_cell_length_c                   24.1094(15)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    298
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     1885.5(2)
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.992
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.073
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            10974
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.501
_diffrn_reflns_theta_min         5.117
_exptl_absorpt_coefficient_mu    0.127
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.241
_refine_diff_density_min         -0.230
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     138
_refine_ls_number_reflns         2146
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0877
_refine_ls_R_factor_gt           0.0482
_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^)+(0.0623P)^2^+0.6027P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1111
_refine_ls_wR_factor_ref         0.1296
_reflns_number_gt                1379
_reflns_number_total             2146
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            xk5021sup1.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               2106621
_cod_database_fobs_code          2106621