CT-adduct vs. pyridinium polyhalide salt formation in the reactions between polypyridyl donors and dihalogens: reactivity of 1,4-di-(3′-pyridylethynyl)benzene towards Br2 and I2
Aragoni, M. Carla; Arca, Massimiliano; Coles, Simon J.; Devillanova, Francesco A.; Hursthouse, Michael B.; Coles (née Huth), Susanne L.; Isaia, Francesco; Lippolis, Vito; Mancini, Annalisa; CrystEngComm 13 (2011) 6319–; doi:10.1039/c1ce05954h

data_7206764
_publ_section_title
;
 CT-adduct vs. pyridinium polyhalide salt formation in the reactions
 between polypyridyl donors and dihalogens: reactivity of
 1,4-di-(3&#x2032;-pyridylethynyl)benzene towards Br2 and I2
;
_journal_issue                   21
_journal_name_full               CrystEngComm
_journal_page_first              6319
_journal_paper_doi               10.1039/c1ce05954h
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C20 H13 Br7 N2'
_chemical_formula_weight         840.69
_chemical_name_common            'CAGLIARI 165'
_chemical_name_systematic
;
?
;
_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                106.205(2)
_cell_angle_beta                 95.292(2)
_cell_angle_gamma                104.352(2)
_cell_formula_units_Z            2
_cell_length_a                   7.0558(3)
_cell_length_b                   13.6319(3)
_cell_length_c                   14.1191(5)
_cell_measurement_reflns_used    5401
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_cell_volume                     1244.22(8)
_computing_cell_refinement
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_data_collection       'COLLECT (Hooft, R.W.W., 1998)'
_computing_data_reduction
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type
'Bruker-Nonius 95mm CCD camera on \k-goniostat'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0561
_diffrn_reflns_av_sigmaI/netI    0.0567
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22322
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.97
_exptl_absorpt_coefficient_mu    11.297
_exptl_absorpt_correction_T_max  0.2651
_exptl_absorpt_correction_T_min  0.1139
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2.10 (Sheldrick, G.M., 2003)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.244
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.353
_refine_diff_density_min         -1.247
_refine_diff_density_rms         0.151
_refine_ls_extinction_coef       0.0019(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         5676
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0710
_refine_ls_R_factor_gt           0.0402
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0313P)^2^+3.8854P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0795
_refine_ls_wR_factor_ref         0.0895
_reflns_number_gt                4147
_reflns_number_total             5676
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05954h.txt
_cod_data_source_block           2006cgl0741
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1244.22(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7206764