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_7114791
_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         'C7 H5 N '
_chemical_formula_sum            'C7 H5 N'
_chemical_formula_weight         103.12
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_date             'Fri Feb 23 19:48:27 2001'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                90
_cell_angle_beta                 116.90(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.800(5)
_cell_length_b                   8.684(5)
_cell_length_c                   7.334(4)
_cell_measurement_temperature    193.2
_cell_volume                     556.6(6)
_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    MITHRIL90
_diffrn_measured_fraction_theta_full 0.9337
_diffrn_measured_fraction_theta_max 0.9337
_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  0.028
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            1480
_diffrn_reflns_theta_full        27.09
_diffrn_reflns_theta_max         27.09
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.42
_refine_diff_density_min         -0.18
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   3.362
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     39
_refine_ls_number_reflns         456
_refine_ls_R_factor_gt           0.0846
_refine_ls_shift/su_max          0.0053
_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         0.1138
_reflns_number_gt                456
_reflns_number_total             577
_reflns_threshold_expression     F^2^>3.0\s(F^2^)
_cod_data_source_file            b103689k.txt
_cod_data_source_block           4-ethynylpyridine_-80_degr
_cod_original_formula_sum        'C7 H5 N '
_cod_database_code               7114791