Staircase Inclusion Compounds Formed by Tetrahalodiquinoline Hosts
Rahman, A. Noman M. M.; Bishop, Roger; Craig, Donald C.; Marjo, Christopher E.; Scudder, Marcia L.; Crystal Growth & Design 2 (2002) 421–; doi:10.1021/cg020017o

data_4505788
_publ_section_title
;
 Staircase Inclusion Compounds Formed by Tetrahalodiquinoline Hosts
;
_journal_issue                   5
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              421
_journal_paper_doi               10.1021/cg020017o
_journal_volume                  2
_journal_year                    2002
_chemical_formula_moiety         '2(C23 H14 I4 N2),0.5(C7 H8)'
_chemical_formula_sum            'C49.5 H32 I8 N4'
_chemical_formula_weight         1698.1
_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                77.85(3)
_cell_angle_beta                 64.18(3)
_cell_angle_gamma                66.84(3)
_cell_formula_units_Z            2
_cell_length_a                   13.861(8)
_cell_length_b                   14.305(9)
_cell_length_c                   14.969(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      16
_cell_measurement_theta_min      12
_cell_volume                     2454(3)
_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  0.024
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6654
_diffrn_reflns_theta_max         22
_diffrn_standards_decay_%        5
_diffrn_standards_interval_time  30min
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    5.042
_exptl_absorpt_correction_T_max  0.60
_exptl_absorpt_correction_T_min  0.50
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(DeMeulenaer & Tompa, 1965)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.30
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1562.0
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.27
_refine_diff_density_min         -1.28
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.76
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     275
_refine_ls_number_reflns         3516
_refine_ls_R_factor_gt           0.058
_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         0.086
_reflns_number_gt                3516
_reflns_number_total             6357
_reflns_threshold_expression     I>2\s(I)
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_cod_data_source_block           DRB217_(3)4_toluene
_cod_original_cell_volume        2454(2)
_cod_database_code               4505788