The Janus-like behaviour of sulfur in substituted diquinoline inclusion crystal structures
Alshahateet, Solhe F.; Bishop, Roger; Craig, Donald C.; Kooli, Fethi; Scudder, Marcia L.; CrystEngComm 10 (2008) 297–; doi:10.1039/b713533p

data_7201716
_publ_section_title
;
 The Janus-like behaviour of sulfur in substituted diquinoline
 inclusion crystal structures
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              297
_journal_paper_doi               10.1039/b713533p
_journal_volume                  10
_journal_year                    2008
_chemical_formula_moiety         'C34 H22 Br2 N2 S,2(C6 H5 Cl)'
_chemical_formula_sum            'C46 H32 Br2 Cl2 N2 S'
_chemical_formula_weight         875.5
_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                78.18(3)
_cell_angle_beta                 77.99(3)
_cell_angle_gamma                83.90(2)
_cell_formula_units_Z            2
_cell_length_a                   10.001(6)
_cell_length_b                   10.437(5)
_cell_length_c                   20.029(8)
_cell_measurement_reflns_used    10
_cell_measurement_temperature    294
_cell_measurement_theta_max      11
_cell_measurement_theta_min      10
_cell_volume                     1997.1(18)
_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  0.027
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7238
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        39
_diffrn_standards_interval_time  30min
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    2.234
_exptl_absorpt_correction_T_max  0.79
_exptl_absorpt_correction_T_min  0.56
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(DeMeulenaer & Tompa, 1965)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.46
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tabular
_exptl_crystal_F_000             884.0
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.88
_refine_diff_density_min         -1.05
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.63
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3804
_refine_ls_R_factor_gt           0.059
_refine_ls_shift/su_max          0.006
_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         0.075
_reflns_number_gt                3804
_reflns_number_total             7015
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b713533p.txt
_cod_data_source_block           DRB323
_cod_original_cell_volume        1997(1)
_cod_original_formula_sum        'C46 H32 Br2 Cl2 N2 S1'
_cod_database_code               7201716