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_7106257
_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
;
C4 H3 Br2 N3, C7 H Br F4 O2
;
_chemical_formula_sum            'C11 H4 Br3 F4 N3 O2'
_chemical_formula_weight         525.90
_chemical_name_common
'PC-4-7d 2-amino-3,5-dibromopyrazine, 4-Br-F4-PhCOOH'
_chemical_name_systematic
;
PC-4-7d 2-amino-3,5-dibromopyrazine, 4-Br-F4-PhCOOH
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.743(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   15.2443(14)
_cell_length_b                   13.9577(16)
_cell_length_c                   21.995(3)
_cell_measurement_reflns_used    3769
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.86
_cell_measurement_theta_min      3.08
_cell_volume                     4404.9(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 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.1747
_diffrn_reflns_av_sigmaI/netI    0.1609
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            45126
_diffrn_reflns_theta_full        29.57
_diffrn_reflns_theta_max         29.57
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    8.298
_exptl_absorpt_correction_T_max  0.4908
_exptl_absorpt_correction_T_min  0.2047
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.379
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             2976
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         9.959
_refine_diff_density_min         -3.595
_refine_diff_density_rms         0.691
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.808
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         12261
_refine_ls_number_restraints     198
_refine_ls_restrained_S_all      1.797
_refine_ls_R_factor_all          0.2491
_refine_ls_R_factor_gt           0.1678
_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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3734
_refine_ls_wR_factor_ref         0.3995
_reflns_number_gt                6482
_reflns_number_total             12261
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc10436e.txt
_cod_data_source_block           pc1020m
_cod_original_cell_volume        4405.0(8)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7106257