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_4505407
_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 N2,1.5(C H Cl3)'
_chemical_formula_sum            'C24.5 H17.5 Br2 Cl4.5 N2'
_chemical_formula_weight         659.3
_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                 112.50(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   31.682(9)
_cell_length_b                   10.403(5)
_cell_length_c                   16.961(8)
_cell_measurement_reflns_used    10
_cell_measurement_temperature    294
_cell_measurement_theta_max      11
_cell_measurement_theta_min      10
_cell_volume                     5165(4)
_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  0.033
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3753
_diffrn_reflns_theta_max         23
_diffrn_standards_decay_%        21
_diffrn_standards_interval_time  30min
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    3.595
_exptl_absorpt_correction_T_max  0.69
_exptl_absorpt_correction_T_min  0.44
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(DeMeulenaer & Tompa, 1965)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.70
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2600.0
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.79
_refine_diff_density_min         -1.04
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.45
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     157
_refine_ls_number_reflns         1615
_refine_ls_R_factor_gt           0.049
_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         0.062
_reflns_number_gt                1615
_reflns_number_total             3604
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cg049927rsi20040518_065158.cif
_cod_data_source_block           DRB221_(8)2(chloroform)3
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4505407