Analysis of pi?halogen dimer interactions present in a family of staircase inclusion compounds
Rahman, A. Noman M. M.; Bishop, Roger; Craig, Donald C.; Scudder, Marcia L.; CrystEngComm 5 (2003) 422–; doi:10.1039/b312062g

data_7216302
_publ_section_title
;
 Analysis of pi?halogen dimer interactions present in a family of
 staircase inclusion compounds
;
_journal_issue                   75
_journal_name_full               CrystEngComm
_journal_page_first              422
_journal_paper_doi               10.1039/b312062g
_journal_volume                  5
_journal_year                    2003
_chemical_formula_moiety         '2(C23 H14 Br4 N2),0.5(C7 H5 F3)'
_chemical_formula_sum            'C49.5 H30.5 Br8 F1.5 N4'
_chemical_formula_weight         1349.0
_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_type_scat_source
'International Tables for X-ray Crystallography, Vol. IV'
_audit_creation_method           'RAELSPUB and manual entry'
_cell_angle_alpha                64.70(3)
_cell_angle_beta                 82.12(2)
_cell_angle_gamma                67.52(3)
_cell_formula_units_Z            2
_cell_length_a                   13.683(4)
_cell_length_b                   13.897(4)
_cell_length_c                   14.413(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      15
_cell_measurement_theta_min      12
_cell_volume                     2288.4(15)
_computing_cell_refinement       'CAD4 Version 5.0, 1989'
_computing_data_collection       'CAD4 Version 5.0, 1989'
_computing_data_reduction        'Local program'
_computing_molecular_graphics    'ORTEP-II, (Johnson, 1976)'
_computing_publication_material  'Local programs'
_computing_structure_refinement  'RAELS, (Rae, 1989)'
_computing_structure_solution    'SIR92 (Altomare et al, 1994)'
_diffrn_measurement_device_type  'Nonius CAD-4'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.017
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8387
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  30min
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    6.987
_exptl_absorpt_correction_T_max  0.57
_exptl_absorpt_correction_T_min  0.40
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(DeMeulenaer & Tompa, 1965)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.96
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1298.0
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.74
_refine_diff_density_min         -2.06
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.64
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     291
_refine_ls_number_reflns         3687
_refine_ls_R_factor_gt           0.055
_refine_ls_shift/su_max          0.003
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0004F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.060
_reflns_number_gt                3687
_reflns_number_total             8017
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b312062g.txt
_cod_data_source_block           DRB272_2(C23H14Br4N2),0.5(C7H5F3)
_cod_original_cell_volume        2288(1)
_cod_database_code               7216302