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_7201718
_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,C S2'
_chemical_formula_sum            'C35 H22 Br2 N2 S3'
_chemical_formula_weight         726.6
_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                104.96(3)
_cell_angle_beta                 99.56(3)
_cell_angle_gamma                97.30(3)
_cell_formula_units_Z            2
_cell_length_a                   9.964(5)
_cell_length_b                   10.551(5)
_cell_length_c                   15.788(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      13
_cell_measurement_theta_min      11
_cell_volume                     1555.9(14)
_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  0.042
_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       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5622
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        4
_diffrn_standards_interval_time  30min
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    2.810
_exptl_absorpt_correction_T_max  0.73
_exptl_absorpt_correction_T_min  0.49
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(DeMeulenaer & Tompa, 1965)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.55
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tabular
_exptl_crystal_F_000             728.0
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.06
_refine_diff_density_min         -1.21
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.85
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     197
_refine_ls_number_reflns         3166
_refine_ls_R_factor_gt           0.064
_refine_ls_shift/su_max          0.004
_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         0.071
_reflns_number_gt                3166
_reflns_number_total             5402
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b713533p.txt
_cod_data_source_block           DRB324
_cod_original_cell_volume        1556(1)
_cod_database_code               7201718