One-dimensional C—H···N hydrogen-bonded polymers in flexible tetrapyridyl systems
Mambanda, Allen; Jaganyi, Deogratius; Munro, Orde Q.; Acta Crystallographica Section C 63 (2007) o676–o680; doi:10.1107/S0108270107049293

data_2016265
_publ_section_title
;
 One-dimensional C---H&#x00B7;&#x00B7;&#x00B7;N hydrogen-bonded
 polymers in flexible tetrapyridyl systems
;
_journal_coeditor_code           HJ3054
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o676
_journal_page_last               o680
_journal_paper_doi               10.1107/S0108270107049293
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C28 H32 N6'
_chemical_formula_moiety         'C28 H32 N6'
_chemical_formula_sum            'C28 H32 N6'
_chemical_formula_weight         452.6
_chemical_name_systematic
;
N,N,N',N'-tetrakis(2-pyridylmethyl)butane-1,4-diamine
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                101.756(3)
_cell_angle_beta                 96.953(4)
_cell_angle_gamma                106.289(4)
_cell_formula_units_Z            1
_cell_length_a                   6.1942(3)
_cell_length_b                   9.2425(3)
_cell_length_c                   11.6798(5)
_cell_measurement_reflns_used    6130
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.8493
_cell_measurement_theta_min      3.5435
_cell_volume                     616.96(5)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_molecular_graphics    'WinGX (Farrugia, 1999)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.839
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur2 CCD'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0198
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9960
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         34.01
_diffrn_reflns_theta_min         3.55
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_correction_T_min  0.9451
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
empirical absorption correction using spherical harmonics
(CrysAlis RED; Oxford Diffraction, 2006)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thick plate'
_exptl_crystal_F_000             242
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.514
_refine_diff_density_min         -0.274
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         4227
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_gt           0.0451
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.1013P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1385
_reflns_number_gt                3241
_reflns_number_total             4227
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hj3054.cif
_cod_data_source_block           II
_cod_database_code               2016265
_cod_database_fobs_code          2016265