Tunable Mechanical and Optoelectronic Properties of Organic Cocrystals by Unexpected Stacking Transformation from H- to J- and X-Aggregation
Ji, Wei; Xue, Bin; Bera, Santu; Guerin, Sarah; Liu, Yanqing; Yuan, Hui; Li, Qi; Yuan, Chengqian; Shimon, Linda J. W.; Ma, Qing; Kiely, Evan; Tofail, Syed A. M.; Si, Mingsu; Yan, Xuehai; Cao, Yi; Wang, Wei; Yang, Rusen; Thompson, Damien; Li, Junbai; Gazit, Ehud; ACS Nano  (2020) –; doi:10.1021/acsnano.0c05367

data_4517886
_publ_section_title
;
 Tunable Mechanical and Optoelectronic Properties of Organic Cocrystals by
 Unexpected Stacking Transformation from H- to J- and X-Aggregation
;
_journal_name_full               'ACS Nano'
_journal_paper_doi               10.1021/acsnano.0c05367
_journal_year                    2020
_chemical_formula_moiety         'C10 H8 N2, 2(H2 O)'
_chemical_formula_sum            'C10 H12 N2 O2'
_chemical_formula_weight         192.22
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/4
_cell_angle_alpha                90
_cell_angle_beta                 100.939(14)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.128(6)
_cell_length_b                   7.415(7)
_cell_length_c                   14.724(10)
_cell_measurement_reflns_used    17492
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.5
_cell_measurement_theta_min      1.4
_cell_volume                     978.5(13)
_computing_cell_refinement       'Bruker Apex3'
_computing_data_collection       'Bruker Apex3'
_computing_data_reduction        'Bruker Apex3'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker KappaApexII CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_av_unetI/netI     0.0323
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17382
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.529
_diffrn_reflns_theta_min         1.409
_diffrn_source                   sealed-tube
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_correction_T_min  0.989
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_description       needle
_exptl_crystal_F_000             408
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.374
_refine_diff_density_min         -0.222
_refine_diff_density_rms         0.049
_refine_ls_abs_structure_details
;
 Flack x determined using 1701 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.5(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         5951
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0341
_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^)+(0.0669P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0941
_refine_ls_wR_factor_ref         0.1077
_reflns_Friedel_coverage         0.870
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                4127
_reflns_number_total             5951
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            nn0c05367_si_002.cif
_cod_data_source_block           bpy
_cod_depositor_comments
;

2025-09-07
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C5 H6 N O'
_cod_original_formula_weight         96.11
_cod_original_formula_units_Z            8
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4517886
_shelx_shelxl_version_number     2016/4
_shelx_estimated_absorpt_t_min   0.978
_shelx_estimated_absorpt_t_max   0.991
_shelx_res_checksum              51807
_shelx_hkl_checksum              29432