Interplay between packing, dimer interaction energy and morphology in a series of tricyclic imide crystals
Malinska, Maura; Kieliszek, Aleksandra; Kozioł, Anna E.; Mirosław, Barbara; Woźniak, Krzysztof; Acta Crystallographica Section B 76 (2020) –; doi:10.1107/S2052520620001304

data_2108584
_publ_section_title
;
 Interplay between packing, dimer interaction energy and morphology in a
 series of tricyclic imide crystals
;
_journal_coeditor_code           DK5079SUP1
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2052520620001304
_journal_volume                  76
_journal_year                    2020
_chemical_formula_moiety         'C8 H7 N O3'
_chemical_formula_sum            'C8 H7 N O3'
_chemical_formula_weight         165.139
_chemical_name_systematic
10-oxa-4-azatricyclo[5.2.1.0^{2,6}^]dec-8-ene-3,5-dione
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'MoPro v16'
_cell_angle_alpha                90
_cell_angle_beta                 104.7220(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.7958(2)
_cell_length_b                   7.5909(2)
_cell_length_c                   10.8134(3)
_cell_measurement_reflns_used    6000
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      35.0
_cell_measurement_theta_min      3
_cell_volume                     698.29(3)
_computing_structure_refinement  'MoPro (J. Appl. Cryst. 2005, 38, 38-54)'
_diffrn_ambient_temperature      100.0(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker Apex II Ultra'
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_av_sigmaI/netI    0.03309
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            35114
_diffrn_reflns_theta_full        48.48
_diffrn_reflns_theta_max         48.48
_diffrn_reflns_theta_min         3.32
_exptl_absorpt_coefficient_mu    0.122
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_correction_T_min  0.882
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             344
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.280
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
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_refine_ls_number_restraints     14
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_refine_ls_R_factor_all          0.0309
_refine_ls_R_factor_gt           0.0245
_refine_ls_shift/su_max          -0.002
_refine_ls_shift/su_mean         -0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme      sigma
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_refine_ls_wR_factor_ref         0.0578
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_reflns_number_total             6512
_reflns_threshold_expression     I>2.0\s(I)
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_cod_database_fobs_code          2108584