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_2108587
_publ_section_title
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 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         'C9 H9 N O4'
_chemical_formula_sum            'C9 H9 N O4'
_chemical_formula_weight         195.164
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'MoPro v15.10 rev. 1113'
_cell_angle_alpha                90
_cell_angle_beta                 99.977(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.6065(4)
_cell_length_b                   7.3059(3)
_cell_length_c                   20.0511(8)
_cell_measurement_reflns_used    3424
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      29.1740
_cell_measurement_theta_min      2.2120
_cell_volume                     1674.54(11)
_computing_structure_refinement  'MoPro (J. Appl. Cryst. 2005, 38, 38-54)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0026
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_av_sigmaI/netI    0.06003
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9481
_diffrn_reflns_theta_full        26.91
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    0.124
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64720
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43c (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.869
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         3786
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      0.474
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0359
_refine_ls_shift/su_max          -0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0623
_refine_ls_wR_factor_ref         0.2423
_reflns_number_gt                2994
_reflns_number_total             3787
_reflns_threshold_expression     I>2.0\s(I)
_cod_data_source_file            dk5079sup1.cif
_cod_data_source_block           P9_5
_cod_depositor_comments
;

2022-12-20
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_cell_volume        1674.55(12)
_cod_original_formula_moiety     'C18 H18 N2 O8'
_cod_original_formula_sum        'C18 H18 N2 O8'
_cod_original_formula_units_Z    4
_cod_original_formula_weight     390.328
_cod_database_code               2108587
_cod_database_fobs_code          2108587