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_2108585
_publ_section_title
;
 Interplay between packing, dimer interaction energy and morphology in a
 series of tricyclic imide crystals
;
_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         'C10 H11 N O3'
_chemical_formula_sum            'C10 H11 N O3'
_chemical_formula_weight         193.191
_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                 90.75(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.740(2)
_cell_length_b                   10.989(2)
_cell_length_c                   9.736(2)
_cell_measurement_reflns_used    3500
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      35
_cell_measurement_theta_min      3
_cell_volume                     935.0(3)
_computing_structure_refinement  'MoPro (J. Appl. Cryst. 2005, 38, 38-54)'
_diffrn_ambient_temperature      100.00(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker ApexII Ultra'
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_av_sigmaI/netI    0.02522
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            180912
_diffrn_reflns_theta_full        50.55
_diffrn_reflns_theta_max         51.20
_diffrn_reflns_theta_min         2.79
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             408
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.770
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     171
_refine_ls_number_reflns         9849
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      654.450
_refine_ls_R_factor_all          0.0183
_refine_ls_R_factor_gt           0.0169
_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
_refine_ls_wR_factor_gt          0.0401
_refine_ls_wR_factor_ref         0.0404
_reflns_number_gt                9298
_reflns_number_total             9849
_reflns_threshold_expression     I>2.0\s(I)
_cod_data_source_file            dk5079sup1.cif
_cod_data_source_block           P1_2
_cod_database_code               2108585
_cod_database_fobs_code          2108585