Facile synthesis and supramolecular chemistry of hydrogen bond/halogen bond-driven multi-tasking tectons
Christer B. Aakeroy; Prashant D. Chopade; Claudia Ganser; John Desper; Chem.Commun. 47 (2011) 4688–; doi:10.1039/c1cc10436e

data_7106255
_publ_section_title
;
 Facile synthesis and supramolecular chemistry of hydrogen bond/halogen
 bond-driven multi-tasking tectons
;
_journal_name_full               Chem.Commun.
_journal_page_first              4688
_journal_paper_doi               10.1039/c1cc10436e
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety
;
C7 H Br F4 O2, C4 H4 Br N3
;
_chemical_formula_sum            'C11 H5 Br2 F4 N3 O2'
_chemical_formula_weight         447.00
_chemical_name_common
'P39 4-Br-2,3,5,6-F4-PhCOOH, 2-Br-5-NH2-pyrazine'
_chemical_name_systematic
;
P39 4-Br-2,3,5,6-F4-PhCOOH, 2-Br-5-NH2-pyrazine
;
_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                89.546(4)
_cell_angle_beta                 73.888(3)
_cell_angle_gamma                83.695(3)
_cell_formula_units_Z            2
_cell_length_a                   7.1539(4)
_cell_length_b                   9.6066(5)
_cell_length_c                   10.2884(6)
_cell_measurement_reflns_used    4689
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      31.84
_cell_measurement_theta_min      2.93
_cell_volume                     675.00(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_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 0.972
_diffrn_measured_fraction_theta_max 0.844
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0210
_diffrn_reflns_av_sigmaI/netI    0.0311
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9855
_diffrn_reflns_theta_full        28.50
_diffrn_reflns_theta_max         32.03
_diffrn_reflns_theta_min         2.93
_exptl_absorpt_coefficient_mu    6.062
_exptl_absorpt_correction_T_max  0.5824
_exptl_absorpt_correction_T_min  0.4083
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.199
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             428
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.207
_refine_diff_density_min         -1.296
_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         3975
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0379
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0600P)^2^+0.7000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0916
_refine_ls_wR_factor_ref         0.1015
_reflns_number_gt                3084
_reflns_number_total             3975
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc10436e.txt
_cod_data_source_block           pc0808m
_cod_original_cell_volume        675.00(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7106255