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_4114744
_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_moiety         'C29 H27 N7'
_chemical_formula_sum            'C29 H27 N7'
_chemical_formula_weight         473.57
_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'
_cell_angle_alpha                90.0
_cell_angle_beta                 98.389(11)
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   18.7395(17)
_cell_length_b                   12.1337(15)
_cell_length_c                   21.760(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      13.53
_cell_measurement_theta_min      9.77
_cell_volume                     4894.8(12)
_computing_data_reduction        'NRCVAX DATRD2'
_computing_molecular_graphics    NRCVAX
_computing_publication_material  'NRCVAX TABLES'
_computing_structure_refinement  'NRCVAX LSTSQ'
_computing_structure_solution    'NRCVAX SOLVER'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Nonius CAD-4'
_diffrn_measurement_method       '\q/\q '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'xray tube'
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     0.70930
_diffrn_reflns_av_R_equivalents  0.009
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4462
_diffrn_reflns_theta_max         24.93
_diffrn_reflns_theta_min         0.00
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.06
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_F_000             2000.69
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.21
_refine_diff_density_min         -0.15
_refine_ls_extinction_coef       5473(985)
_refine_ls_extinction_method     Larson
_refine_ls_goodness_of_fit_obs   1.39
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         2136
_refine_ls_R_factor_all          0.044
_refine_ls_R_factor_obs          0.044
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/(\s^2^(F)+0.0001F^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.042
_refine_ls_wR_factor_obs         0.042
_reflns_number_observed          2136
_reflns_number_total             4319
_reflns_observed_criterion       'Inet > 2.0\s(Inet)'
_cod_data_source_file            ja011679p_4.cif
_cod_data_source_block           ic5532
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/(\s^2^(F)+0.0001F^2^)' 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^(F)+0.0001F^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4894.9(11)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C29 H27 N7 '
_cod_database_code               4114744