Constructing molecular polygons using halogen bonding and bifurcated N-oxides
Aakeröy, Christer B.; Wijethunga, Tharanga K.; Desper, John; CrystEngComm 16 (2014) 28–; doi:10.1039/c3ce41887a

data_7214092
_publ_section_title
;
 Constructing molecular polygons using halogen bonding and bifurcated
 N-oxides
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              28
_journal_paper_doi               10.1039/c3ce41887a
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety
;
(C8 H12 N2 O2) (C6 F3 I3)2
;
_chemical_formula_sum            'C20 H12 F6 I6 N2 O2'
_chemical_formula_weight         1187.72
_chemical_name_systematic
;
TW-6-15 2,3,5,6-Me4-pyridine-1,4-dioxide, (1,3,5-F3-2,4,6-I3-benzene)2
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.812(3)
_cell_angle_beta                 106.262(2)
_cell_angle_gamma                95.408(3)
_cell_formula_units_Z            1
_cell_length_a                   7.9660(6)
_cell_length_b                   9.2821(7)
_cell_length_c                   10.1097(8)
_cell_measurement_reflns_used    9888
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      33.29
_cell_measurement_theta_min      2.26
_cell_volume                     696.29(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.842
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \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  0.0230
_diffrn_reflns_av_sigmaI/netI    0.0177
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            18582
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         33.13
_diffrn_reflns_theta_min         2.15
_exptl_absorpt_coefficient_mu    6.755
_exptl_absorpt_correction_T_max  0.4515
_exptl_absorpt_correction_T_min  0.2211
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.833
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             534
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.535
_refine_diff_density_min         -0.912
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         4468
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          0.0220
_refine_ls_R_factor_gt           0.0204
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0250P)^2^+0.8000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0522
_refine_ls_wR_factor_ref         0.0530
_reflns_number_gt                4255
_reflns_number_total             4468
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41887a.txt
_cod_data_source_block           tw1237mA8D3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        696.28(9)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7214092