Novel synthesis, static and dynamic properties, and structural characteristics of 5-cyano[n](2,4)pyridinophane-6-ones (n= 9-6) and their chemical transformations.
Nitta, Makoto; Sakakida, Tsuyoshi; Miyabara, Hideo; Yamamoto, Hiroyuki; Naya, Shin-ichi; Organic & biomolecular chemistry 3 (2005) 638–644; doi:10.1039/b416013d

data_7150107
_publ_section_title
;
 Novel synthesis, static and dynamic properties, and structural
 characteristics of 5-cyano[n](2,4)pyridinophane-6-ones (n= 9-6) and
 their chemical transformations.
;
_journal_issue                   4
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              638
_journal_page_last               644
_journal_paper_doi               10.1039/b416013d
_journal_volume                  3
_journal_year                    2005
_chemical_formula_moiety         'C12 H14 N2 O '
_chemical_formula_sum            'C12 H14 N2 O'
_chemical_formula_weight         202.26
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   9.6984(2)
_cell_length_b                   16.5958(3)
_cell_length_c                   25.4450(6)
_cell_measurement_reflns_used    41510
_cell_measurement_temperature    93.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.2
_cell_volume                     4095.44(15)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure Ver. 2.00'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9996
_diffrn_measured_fraction_theta_max 0.9996
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.091
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            35879
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_correction_T_min  0.983
_exptl_absorpt_correction_type
;
\y scans (North,Phillips & Matthews, 1968)
;
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.85
_refine_diff_density_min         -0.33
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.184
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     299
_refine_ls_number_reflns         2208
_refine_ls_R_factor_gt           0.0560
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[0.005Fo^2^ + 1.000\s^2^(Fo)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0980
_reflns_number_gt                2208
_reflns_number_total             5230
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b416013d.txt
_cod_data_source_block           Yama_
_cod_original_cell_volume        4095.4(1)
_cod_original_sg_symbol_H-M      Pbca
_cod_original_formula_sum        'C12 H14 N2 O '
_cod_database_code               7150107