Self-Complementarity of Oligo-2-aminopyridines: A New Class of Hydrogen-Bonded Ladders
Man-kit Leung; Ashis B. Mandal; Chih-Chieh Wang; Gene-Hsiang Lee; Shie-Ming Peng; Hsing-Ling Cheng; Guor-Rong Her; Ito Chao; Hsiu-Feng Lu; Ying-Chieh Sun; Mei-Ying Shiao; Pi-Tai Chou; Journal of the American Chemical Society 124 (2002) 4287–4297; doi:10.1021/ja011679p

data_4114742
_publ_section_title
;
 Self-Complementarity of Oligo-2-aminopyridines: A New Class of
 Hydrogen-Bonded Ladders
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4287
_journal_page_last               4297
_journal_paper_doi               10.1021/ja011679p
_journal_volume                  124
_journal_year                    2002
_chemical_formula_sum            'C19 H19 N3'
_chemical_formula_weight         289.37
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 100.692(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.9834(5)
_cell_length_b                   5.6602(2)
_cell_length_c                   21.9238(7)
_cell_measurement_reflns_used    2668
_cell_measurement_temperature    295(2)
_cell_volume                     1583.18(10)
_computing_cell_refinement       'Siemens SAINT'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens SAINT'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measurement_device       'Siemens SMART CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_av_sigmaI/netI    0.0706
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            6855
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         0.95
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_T_max  0.9280
_exptl_absorpt_correction_T_min  0.7832
_exptl_absorpt_correction_type   ' empirical used sadabs'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.170
_refine_diff_density_min         -0.161
_refine_diff_density_rms         0.043
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.44(368)
_refine_ls_extinction_coef       0.0160(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.109
_refine_ls_goodness_of_fit_obs   1.175
_refine_ls_matrix_type           full
_refine_ls_number_parameters     414
_refine_ls_number_reflns         4891
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.109
_refine_ls_restrained_S_obs      1.175
_refine_ls_R_factor_all          0.1027
_refine_ls_R_factor_obs          0.0627
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0427P)^2^+0.1687P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1270
_refine_ls_wR_factor_obs         0.1087
_reflns_number_observed          3318
_reflns_number_total             4894
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja011679p_2.cif
_cod_data_source_block           ic6463
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not_measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0427P)^2^+0.1687P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0427P)^2^+0.1687P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4114742