The effect of halogen bonding on the packing of bromine-substituted pyridine and benzyl functionalized resorcinarene tetrapodands in the solid state
Tero, Tiia-Riikka; Salorinne, Kirsi; Nissinen, Maija; CrystEngComm 14 (2012) 7360–; doi:10.1039/c2ce25972a

data_7214784
_publ_section_title
;
 The effect of halogen bonding on the packing of bromine-substituted
 pyridine and benzyl functionalized resorcinarene tetrapodands in the
 solid state
;
_journal_issue                   21
_journal_name_full               CrystEngComm
_journal_page_first              7360
_journal_paper_doi               10.1039/c2ce25972a
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C67 H67 Br4 Cl9 N4 O8'
_chemical_formula_weight         1694.94
_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                73.0130(10)
_cell_angle_beta                 68.3700(10)
_cell_angle_gamma                87.7730(10)
_cell_formula_units_Z            2
_cell_length_a                   14.3290(3)
_cell_length_b                   16.2799(4)
_cell_length_c                   17.1585(5)
_cell_measurement_temperature    173(2)
_cell_volume                     3547.78(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0626
_diffrn_reflns_av_sigmaI/netI    0.0434
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17643
_diffrn_reflns_theta_full        67.14
_diffrn_reflns_theta_max         67.14
_diffrn_reflns_theta_min         2.85
_exptl_absorpt_coefficient_mu    6.345
_exptl_absorpt_correction_T_max  0.4495
_exptl_absorpt_correction_T_min  0.2149
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Denzo (Otwinowski, Borek, Minor & Majewski, 2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1708
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.070
_refine_diff_density_min         -1.762
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     837
_refine_ls_number_reflns         12280
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_gt           0.0533
_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^)+(0.0659P)^2^+8.3567P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1383
_refine_ls_wR_factor_ref         0.1428
_reflns_number_gt                10985
_reflns_number_total             12280
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25972a.txt
_cod_data_source_block           III
_cod_original_cell_volume        3547.78(15)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7214784