Charge density distribution in the crystals of N-n-butyltetrachlorophthalimide. Atoms-In-Molecules analysis of different types of halogen interactions
Owczarzak, Agata; Dutkiewicz, Grzegorz; Kubicki, Maciej; CrystEngComm  (2019) –; doi:10.1039/C9CE01120J

data_7233412
_publ_section_title
;
 Charge density distribution in the crystals of
 N-n-butyltetrachlorophthalimide. Atoms-In-Molecules analysis of different
 types of halogen interactions
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C9CE01120J
_journal_year                    2019
_chemical_formula_moiety         'C12 H9 Cl4 N O2'
_chemical_formula_sum            'C12 H9 Cl4 N O2'
_chemical_formula_weight         341.004
_chemical_name_systematic        N-n-butyltetrachlorophthalimide
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'MoPro v16                '
_audit_update_record
;
2019-07-18 deposited with the CCDC.    2019-08-21 downloaded from the CCDC.
;
_cell_angle_alpha                103.6423(8)
_cell_angle_beta                 98.8523(9)
_cell_angle_gamma                101.4977(9)
_cell_formula_units_Z            2
_cell_length_a                   5.19987(6)
_cell_length_b                   11.27107(12)
_cell_length_c                   12.08308(11)
_cell_measurement_reflns_used    47140
_cell_measurement_temperature    100
_cell_measurement_theta_max      57.5870
_cell_measurement_theta_min      3.5270
_cell_volume                     659.199(13)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  'MoPro (J. Appl. Cryst. 2005, 38, 38-54)'
_computing_structure_refinement  'MoPro (J. Appl. Cryst. 2005, 38, 38-54)'
_diffrn_ambient_temperature      100(1)
_diffrn_detector_area_resol_mean 16.1544
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0192
_diffrn_reflns_av_sigmaI/netI    0.0223
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            110748
_diffrn_reflns_theta_full        57.70
_diffrn_reflns_theta_max         57.70
_diffrn_reflns_theta_min         2.95
_exptl_absorpt_coefficient_mu    0.893
_exptl_absorpt_correction_T_max  0.875
_exptl_absorpt_correction_T_min  0.663
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.719
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             344
_exptl_crystal_size_max          0.568
_exptl_crystal_size_mid          0.318
_exptl_crystal_size_min          0.160
_refine_ls_extinction_coef       0.07166
_refine_ls_extinction_method     'Isotropic Gaussian'
_refine_ls_goodness_of_fit_ref   0.926
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     627
_refine_ls_number_reflns         16010
_refine_ls_number_restraints     336
_refine_ls_restrained_S_all      0.627
_refine_ls_R_factor_all          0.0131
_refine_ls_R_factor_gt           0.0131
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0160
_refine_ls_wR_factor_ref         0.0160
_reflns_d_resolution_high        0.4204
_reflns_number_gt                16002
_reflns_number_total             16010
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            c9ce01120j2.cif
_cod_data_source_block           I
_cod_original_cell_volume        659.199(12)
_cod_database_code               7233412