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_4505790
_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         'C23 H14 Br4 N2,0.5(C4 H5 N),0.5(H2 O)'
_chemical_formula_sum            'C25 H17.5 Br4 N2.5 O0.5'
_chemical_formula_weight         680.5
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_type_scat_source
'International Tables for X-ray Crystallography, Vol. IV'
_audit_creation_method           'RAELSPUB and manual entry'
_cell_angle_alpha                90
_cell_angle_beta                 121.77(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   23.275(8)
_cell_length_b                   16.383(6)
_cell_length_c                   14.475(6)
_cell_measurement_reflns_used    10
_cell_measurement_temperature    294
_cell_measurement_theta_max      12
_cell_measurement_theta_min      11
_cell_volume                     4693(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  0.044
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4308
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        4
_diffrn_standards_interval_time  30min
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    6.814
_exptl_absorpt_correction_T_max  0.46
_exptl_absorpt_correction_T_min  0.40
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(DeMeulenaer & Tompa, 1965)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.93
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2632.0
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.42
_refine_diff_density_min         -1.23
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.74
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     154
_refine_ls_number_reflns         1876
_refine_ls_R_factor_gt           0.062
_refine_ls_shift/su_max          0.010
_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         0.073
_reflns_number_gt                1876
_reflns_number_total             4123
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cg020017o.cif
_cod_data_source_block           DRB206_(2)2_allylcyanide_water
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4505790