Halogen-Bonded Supramolecular Assemblies Based on Phenylethynyl Pyridine Derivatives: Driving Crystal Packing through Systematic Chemical Modifications
Shirman, Tanya; Lamere, Jean-Francois; Shimon, Linda J. W.; Gupta, Tarkeshwar; Martin, Jan M. L.; van der Boom, Milko E.; Crystal Growth & Design 8 (2008) 3066–; doi:10.1021/cg800208w

data_4503656
_publ_section_title
;
 Halogen-Bonded Supramolecular Assemblies Based on Phenylethynyl Pyridine
 Derivatives: Driving Crystal Packing through Systematic Chemical
 Modifications
;
_journal_issue                   8
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              3066
_journal_paper_doi               10.1021/cg800208w
_journal_volume                  8
_journal_year                    2008
_chemical_formula_moiety         'C13 H4 Br F4 N'
_chemical_formula_sum            'C13 H4 Br F4 N'
_chemical_formula_weight         330.08
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 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                 109.055(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.9477(2)
_cell_length_b                   5.1827(1)
_cell_length_c                   11.5038(3)
_cell_measurement_reflns_used    2427
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      33.73
_cell_measurement_theta_min      2.55
_cell_volume                     560.59(2)
_computing_cell_refinement       HKL
_computing_data_collection       'Collect package (Bruker Nonius)'
_computing_data_reduction        HKL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Nonius KappaCCD'
_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  0.0430
_diffrn_reflns_av_sigmaI/netI    0.0229
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2242
_diffrn_reflns_theta_full        33.77
_diffrn_reflns_theta_max         33.77
_diffrn_reflns_theta_min         3.67
_exptl_absorpt_coefficient_mu    3.702
_exptl_absorpt_correction_T_max  0.7084
_exptl_absorpt_correction_T_min  0.5247
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SHELXL-97 (Sheldrick, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.955
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             320
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.875
_refine_diff_density_min         -1.500
_refine_diff_density_rms         0.115
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.53(4)
_refine_ls_extinction_coef       0.0018(14)
_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   1.242
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         2242
_refine_ls_number_restraints     452
_refine_ls_restrained_S_all      1.139
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0447
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0063P)^2^+1.6033P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0984
_refine_ls_wR_factor_ref         0.0992
_reflns_number_gt                2139
_reflns_number_total             2242
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg800208w-file004.cif
_cod_data_source_block           v98a
_cod_original_sg_symbol_H-M      Pc
_cod_database_code               4503656