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_7214785
_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            'C70 H71 Br4 N O8'
_chemical_formula_weight         1373.92
_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                77.702(2)
_cell_angle_beta                 75.161(2)
_cell_angle_gamma                68.214(2)
_cell_formula_units_Z            2
_cell_length_a                   13.0274(4)
_cell_length_b                   15.5167(5)
_cell_length_c                   17.6396(7)
_cell_measurement_temperature    173(2)
_cell_volume                     3172.9(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_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  0.0405
_diffrn_reflns_av_sigmaI/netI    0.0392
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16002
_diffrn_reflns_theta_full        66.88
_diffrn_reflns_theta_max         66.88
_diffrn_reflns_theta_min         2.61
_exptl_absorpt_coefficient_mu    3.539
_exptl_absorpt_correction_T_max  0.8429
_exptl_absorpt_correction_T_min  0.5379
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Denzo (Otwinowski, Borek, Minor & Majewski, 2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1404
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.198
_refine_diff_density_min         -1.009
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     757
_refine_ls_number_reflns         11003
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0602
_refine_ls_R_factor_gt           0.0462
_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^)+(0.0424P)^2^+5.2121P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1088
_refine_ls_wR_factor_ref         0.1186
_reflns_number_gt                8963
_reflns_number_total             11003
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25972a.txt
_cod_data_source_block           IV
_cod_original_cell_volume        3172.86(19)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7214785