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_2016264
_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          'C27 H30 N6'
_chemical_formula_moiety         'C27 H30 N6'
_chemical_formula_sum            'C27 H30 N6'
_chemical_formula_weight         438.57
_chemical_name_systematic
;
N,N,N',N'-tetrakis(2-pyridylmethyl)propane-1,3-diamine
;
_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'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 106.702(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.615(3)
_cell_length_b                   6.0114(11)
_cell_length_c                   17.1066(19)
_cell_measurement_reflns_used    4212
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.9232
_cell_measurement_theta_min      3.7811
_cell_volume                     2424.5(6)
_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 0.996
_diffrn_measured_fraction_theta_max 0.933
_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  0.0195
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            11733
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         31.76
_diffrn_reflns_theta_min         3.79
_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  0.9733
_exptl_absorpt_correction_T_min  0.9445
_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    1.202
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhomb
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.211
_refine_diff_density_min         -0.166
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         3834
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_gt           0.041
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0612P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1114
_reflns_number_gt                2270
_reflns_number_total             3834
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hj3054.cif
_cod_data_source_block           I
_cod_original_cell_volume        2424.4(6)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2016264
_cod_database_fobs_code          2016264