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_4505410
_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 N2,2(C H2 Cl2)'
_chemical_formula_sum            'C25 H20 Br2 Cl4 N2'
_chemical_formula_weight         650.1
_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                 120.41(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.858(6)
_cell_length_b                   10.669(2)
_cell_length_c                   16.771(6)
_cell_measurement_reflns_used    10
_cell_measurement_temperature    294
_cell_measurement_theta_max      11
_cell_measurement_theta_min      10
_cell_volume                     2601.4(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  0.028
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1923
_diffrn_reflns_theta_max         23
_diffrn_standards_decay_%        20
_diffrn_standards_interval_time  30min
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    3.517
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.66
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1288.0
_exptl_crystal_size_rad          0.1
_refine_diff_density_max         0.89
_refine_diff_density_min         -0.77
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.71
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     89
_refine_ls_number_reflns         1007
_refine_ls_R_factor_gt           0.056
_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         0.059
_reflns_number_gt                1007
_reflns_number_total             1841
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cg049927rsi20040518_065342.cif
_cod_data_source_block           DRB232_(8)(dichloromethane)2
_cod_original_cell_volume        2601(1)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4505410