The role of different nonspecific interactions and halogen contacts in the crystal structure organization of 5-chloroisatoic anhydride
Pogoda, Dorota; Matera-Witkiewicz, Agnieszka; Listowski, Marcin; Janczak, Jan; Videnova-Adrabinska, Veneta; Acta Crystallographica Section C 74 (2018) –; doi:10.1107/S2053229618002280

data_2021040
_publ_section_title
;
 The role of different nonspecific interactions and halogen contacts in
 the crystal structure organization of 5-chloroisatoic anhydride
;
_journal_coeditor_code           KU3216
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229618002280
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          'C8 H4 Cl N O3'
_chemical_formula_moiety         'C8 H4 Cl N O3'
_chemical_formula_sum            'C8 H4 Cl N O3'
_chemical_formula_weight         197.57
_chemical_name_common
;
5-Chloroisatoic anhydride
;
_chemical_name_systematic
;
6-Chloro-2,4-dihydro-1<i>H</i>-3,1-benzoxazine-2,4-dione
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.3852(12)
_cell_length_b                   6.0502(4)
_cell_length_c                   5.100(3)
_cell_measurement_reflns_used    2601
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.714
_cell_measurement_theta_min      3.456
_cell_volume                     752.4(4)
_computing_cell_refinement
;
CrysAlis RED (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlis CCD (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlis RED (Rigaku OD, 2015)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Putz, 2006)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.6249
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.909
_diffrn_measurement_device_type  'Kuma KM-4 with a CCD detector'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            5402
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.273
_diffrn_reflns_theta_min         3.342
_exptl_absorpt_coefficient_mu    0.473
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.99468
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.744
_exptl_crystal_density_meas      1.74
_exptl_crystal_density_method    floatation
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             400
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.210
_refine_diff_density_max         0.284
_refine_diff_density_min         -0.277
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 679 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   -0.03(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     121
_refine_ls_number_reflns         1960
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0320
_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^)+(0.0286P)^2^+0.1626P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0626
_refine_ls_wR_factor_ref         0.0651
_reflns_number_gt                1787
_reflns_number_total             1960
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ku3216sup1.cif
_cod_data_source_block           I
_cod_database_code               2021040
_cod_database_fobs_code          2021040
_shelx_estimated_absorpt_t_min   0.875
_shelx_estimated_absorpt_t_max   0.907
_shelx_hkl_checksum              75511
_shelx_res_checksum              25790