Crystal engineering using very short and linear C(sp)–H⋯N hydrogen bonds: formation of head-to-tail straight tapes and their assembly into nonlinear optical polar crystals
Ohkita, Masakazu; Suzuki, Takanori; Tsuji, Takashi; Nakatani, Keitaro; Chemical Communications  (2001) 1454–; doi:10.1039/b103689k

data_7114792
_publ_section_title
;
 Crystal engineering using very short and linear C(sp)--H&#x22EF;N
 hydrogen bonds: formation of head-to-tail straight tapes and their
 assembly into nonlinear optical polar crystals
;
_journal_issue                   16
_journal_name_full               'Chemical Communications'
_journal_page_first              1454
_journal_paper_doi               10.1039/b103689k
_journal_year                    2001
_chemical_formula_moiety         'C15 H9 N '
_chemical_formula_sum            'C15 H9 N'
_chemical_formula_weight         203.24
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      43
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_audit_creation_date             'Thu Mar  1 09:44:55 2001'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.491(1)
_cell_length_b                   7.748(1)
_cell_length_c                   15.5880(9)
_cell_measurement_temperature    123.2
_cell_volume                     2112.5(3)
_computing_cell_refinement       S
_computing_data_collection       S
_computing_data_reduction        'teXsan Ver. 1.10'
_computing_publication_material  'teXsan Ver. 1.10'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR92
_diffrn_measured_fraction_theta_full 0.9502
_diffrn_measured_fraction_theta_max 0.9502
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.015
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2901
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.28
_refine_diff_density_min         -0.23
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.319
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     76
_refine_ls_number_reflns         457
_refine_ls_R_factor_gt           0.0544
_refine_ls_shift/su_max          0.0063
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00063|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0715
_reflns_number_gt                457
_reflns_number_total             516
_reflns_threshold_expression     F^2^>3.0\s(F^2^)
_cod_data_source_file            b103689k.txt
_cod_data_source_block           4-(4-ethynylphenyl)pyridin
_cod_original_cell_volume        2112.5(4)
_cod_original_sg_symbol_H-M      'F d d 2      '
_cod_original_formula_sum        'C15 H9 N '
_cod_database_code               7114792