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_7214783
_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            'C66.5 H69 Br4 Cl5 N4 O8'
_chemical_formula_weight         1549.15
_chemical_name_systematic
;
?
;
_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                 96.576(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.6450(10)
_cell_length_b                   35.308(3)
_cell_length_c                   13.8910(10)
_cell_measurement_temperature    173(2)
_cell_volume                     6648.3(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.899
_diffrn_measured_fraction_theta_max 0.899
_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  0.0863
_diffrn_reflns_av_sigmaI/netI    0.1024
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            18043
_diffrn_reflns_theta_full        66.13
_diffrn_reflns_theta_max         66.13
_diffrn_reflns_theta_min         3.44
_exptl_absorpt_coefficient_mu    5.267
_exptl_absorpt_correction_T_max  0.8580
_exptl_absorpt_correction_T_min  0.4862
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Denzo (Otwinowski, Borek, Majewski & Minor, 2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3140
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.741
_refine_diff_density_min         -0.742
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       0.00059(8)
_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   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     822
_refine_ls_number_reflns         10449
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.1775
_refine_ls_R_factor_gt           0.0898
_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^)+(0.1136P)^2^+31.6570P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2198
_refine_ls_wR_factor_ref         0.2870
_reflns_number_gt                5105
_reflns_number_total             10449
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25972a.txt
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      p21/n
_cod_original_formula_sum        'C66.50 H69 Br4 Cl5 N4 O8'
_cod_database_code               7214783