New 2+2, 3+3 and 4+4 macrocycles derived from 1,2-diaminocyclohexane and 2,6-diformylpyridine.
Gregoliński, Janusz; Lisowski, Jerzy; Lis, Tadeusz; Organic & biomolecular chemistry 3 (2005) 3161–3166; doi:10.1039/b505909g

data_7150196
_publ_section_title
;
 New 2+2, 3+3 and 4+4 macrocycles derived from 1,2-diaminocyclohexane
 and 2,6-diformylpyridine.
;
_journal_issue                   17
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              3161
_journal_page_last               3166
_journal_paper_doi               10.1039/b505909g
_journal_volume                  3
_journal_year                    2005
_chemical_formula_moiety         'C26 H30 N6'
_chemical_formula_sum            'C26 H30 N6'
_chemical_formula_weight         426.56
_chemical_melting_point          370
_chemical_name_common            imine
_chemical_name_systematic
;
8(R),13(R),23(S),28(S)-7,14,22,29,31,32-hexaazapentacyclo
[25.3.1.1^16,20^.0^8,13^.0^23,28^]-dotriconta-
1(31),2,4,6,14,16(32),17,19,21,29-decaene
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.78(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.936(2)
_cell_length_b                   16.389(3)
_cell_length_c                   9.833(3)
_cell_measurement_reflns_used    12599
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      38
_cell_measurement_theta_min      4
_cell_volume                     1116.4(5)
_computing_cell_refinement       'CrysAlis Red (Oxford Diffraction, 1995-2003)'
_computing_data_collection       'CrysAlis Red (Oxford Diffraction, 1995-2003)'
_computing_data_reduction        'CrysAlis Red (Oxford Diffraction, 1995-2003)'
_computing_molecular_graphics    'XP (Bruker, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type
'Xcalibur PX \k-geometry diffractometer CCD detector'
_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  0.0426
_diffrn_reflns_av_sigmaI/netI    0.0674
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            26717
_diffrn_reflns_theta_full        38.00
_diffrn_reflns_theta_max         38.00
_diffrn_reflns_theta_min         4.33
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   'CrysAlis Red (Oxford Diffraction, 1995-2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       columns
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.54
_refine_diff_density_min         -0.28
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         6048
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          0.1100
_refine_ls_R_factor_gt           0.0630
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0780P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1471
_refine_ls_wR_factor_ref         0.1656
_reflns_number_gt                4041
_reflns_number_total             6048
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b505909g.txt
_cod_data_source_block           jg10dc
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7150196