Theoretical study of intermolecular interactions in crystalline arene-perhaloarene adducts in terms of the electron density
Landeros-Rivera, Bruno; Moreno-Esparza, Rafael; Hernández-Trujillo, Jesús; RSC Adv.  (2016) –; doi:10.1039/C6RA14957J

data_7226228
_publ_section_title
;
 Theoretical study of intermolecular interactions in crystalline
 arene-perhaloarene adducts in terms of the electron density
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C6RA14957J
_journal_year                    2016
_chemical_formula_moiety         'C16 H10, C6 Cl6'
_chemical_formula_sum            'C22 H10 Cl6'
_chemical_formula_weight         487.03
_chemical_name_systematic        'Hexachlorobenzene-pyrene adduct'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2016-05-31T04:01:00-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2016-06-01 deposited with the CCDC.
2016-08-09 downloaded from the CCDC.
;
_cell_angle_alpha                94.02(2)
_cell_angle_beta                 102.77(3)
_cell_angle_gamma                89.86(3)
_cell_formula_units_Z            2
_cell_length_a                   7.367(3)
_cell_length_b                   8.555(2)
_cell_length_c                   15.803(5)
_cell_measurement_reflns_used    1430
_cell_measurement_temperature    240(2)
_cell_measurement_theta_max      29.6608
_cell_measurement_theta_min      3.4315
_cell_volume                     968.9(6)
_computing_cell_refinement
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
        (compiled Oct 27 2011,15:02:11)
;
_computing_data_collection
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
        (compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
        (compiled Oct 27 2011,15:02:11)
;
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i>, 2006)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis 2007)'
_diffrn_ambient_temperature      240(2)
_diffrn_detector_area_resol_mean 10.4685
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0015174
_diffrn_orient_matrix_UB_12      -0.0684754
_diffrn_orient_matrix_UB_13      -0.0282018
_diffrn_orient_matrix_UB_21      0.016138
_diffrn_orient_matrix_UB_22      -0.0464826
_diffrn_orient_matrix_UB_23      0.0363095
_diffrn_orient_matrix_UB_31      -0.0973946
_diffrn_orient_matrix_UB_32      -0.0077613
_diffrn_orient_matrix_UB_33      -0.0039006
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_av_unetI/netI     0.1075
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6702
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.253
_diffrn_reflns_theta_min         3.438
_exptl_absorpt_coefficient_mu    0.893
_exptl_absorpt_correction_T_max  0.8759
_exptl_absorpt_correction_T_min  0.7599
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS, TWINABS: Bruker (2001). Program name. Bruker AXS Inc., Madison,
Wisconsin, USA. or Sheldrick, G. M. (1996). Program name. University of
G\"ottingen, Germany.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.669
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             488
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.4354
_exptl_crystal_size_mid          0.1846
_exptl_crystal_size_min          0.1206
_refine_diff_density_max         0.778
_refine_diff_density_min         -0.428
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3494
_refine_ls_number_restraints     249
_refine_ls_restrained_S_all      1.745
_refine_ls_R_factor_all          0.0901
_refine_ls_R_factor_gt           0.0663
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0698P)^2^+1.5333P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1674
_refine_ls_wR_factor_ref         0.1847
_reflns_number_gt                2616
_reflns_number_total             3494
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ra14957j2.cif
_cod_data_source_block           clp
_cod_original_cell_volume        968.8(5)
_cod_database_code               7226228
_solvent_exptl_crystal_recrystallization_method ethylether