Role of Double C−H···N Weak Hydrogen Bonding Motifs inN-Heteroaromatic Inclusion Chemistry
Alshahateet, Solhe F.; Bishop, Roger; Craig, Donald C.; Scudder, Marcia L.; Crystal Growth & Design 4 (2004) 837–; doi:10.1021/cg049927r

data_4505408
_publ_section_title
;
 Role of Double C&#x2212;H&#x00B7;&#x00B7;&#x00B7;N Weak Hydrogen Bonding
 Motifs inN-Heteroaromatic Inclusion Chemistry
;
_journal_issue                   4
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              837
_journal_paper_doi               10.1021/cg049927r
_journal_volume                  4
_journal_year                    2004
_chemical_formula_moiety         'C23 H16 Br2 N2'
_chemical_formula_sum            'C23 H16 Br2 N2'
_chemical_formula_weight         480.2
_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                102.68(2)
_cell_angle_beta                 93.93(3)
_cell_angle_gamma                117.32(3)
_cell_formula_units_Z            2
_cell_length_a                   10.222(7)
_cell_length_b                   10.354(7)
_cell_length_c                   10.498(8)
_cell_measurement_reflns_used    10
_cell_measurement_temperature    294
_cell_measurement_theta_max      13
_cell_measurement_theta_min      12
_cell_volume                     944.5(12)
_computing_cell_refinement       'CAD4 Version 5.0, 1989'
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_computing_molecular_graphics    'ORTEP-II, (Johnson, 1976)'
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_diffrn_measurement_method       \w--2\q
_diffrn_radiation_type           'Mo K\a'
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_diffrn_reflns_limit_h_max       12
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_diffrn_reflns_number            3515
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_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  30min
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_exptl_absorpt_coefficient_mu    4.257
_exptl_absorpt_correction_T_max  0.61
_exptl_absorpt_correction_T_min  0.43
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(DeMeulenaer & Tompa, 1965)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.69
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             476.0
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
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_refine_diff_density_max         0.80
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_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.69
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_refine_ls_R_factor_gt           0.038
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_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0004F^2^]'
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