Crystal structure of [N,N'-bis(pyridin-2-yl)benzylidene]butane-1,4-diamine, C28H26N4
Jayaratna, Naleen B.; Norman, Richard E.; Zeitschrift für Kristallographie - New Crystal Structures 225 (2010) 179–180; doi:10.1524/ncrs.2010.0077

data_8102648
_publ_section_title
;
 Crystal structure of
 [N,N'-bis(pyridin-2-yl)benzylidene]butane-1,4-diamine, C28H26N4
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              179
_journal_page_last               180
_journal_paper_doi               10.1524/ncrs.2010.0077
_journal_volume                  225
_journal_year                    2010
_chemical_formula_moiety         'C28 H26 N4 '
_chemical_formula_sum            'C28 H26 N4'
_chemical_formula_weight         418.54
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 94.865(13)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.499(1)
_cell_length_b                   25.497(6)
_cell_length_c                   7.818(2)
_cell_measurement_reflns_used    2166
_cell_measurement_temperature    90.0(5)
_cell_measurement_theta_max      26.0
_cell_measurement_theta_min      2.5
_cell_volume                     1092.2(4)
_computing_cell_refinement       'Denzo and Scalepack [3]'
_computing_data_collection       'COLLECT [2]'
_computing_data_reduction        'Denzo and Scalepack [3]'
_computing_publication_material  'teXsan for Windows version 1.06 [5]'
_computing_structure_refinement  'teXsan for Windows version 1.06 [5]'
_computing_structure_solution
;
SIR92 [4]
;
_diffrn_ambient_temperature      90.0(5)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'KappaCCD (with Oxford Cryostream)'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.02670
_diffrn_reflns_av_sigmaI/netI    0.067
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            12061
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        25.98
_diffrn_reflns_theta_max         25.98
_diffrn_reflns_theta_min         2.73
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_max  0.996
_exptl_absorpt_correction_T_min  0.983
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'HKL Scalepack [3]'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             444.00
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.29
_refine_diff_density_min         -0.28
_refine_ls_extinction_coef       0.000002(1)
_refine_ls_extinction_expression 'equ(3) Acta Cryst.(1968) A24, p213.'
_refine_ls_extinction_method     'Zachariasen (1967)'
_refine_ls_goodness_of_fit_all   0.983
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     146
_refine_ls_number_reflns         1589
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0843
_refine_ls_R_factor_gt           0.0795
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00902|Fo|^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.2416
_refine_ls_wR_factor_ref         0.2150
_reflns_number_gt                1589
_reflns_number_total             2139
_reflns_threshold_expression     I>2.00\s(I)
_cod_data_source_file            1267-2895.cff
_cod_data_source_block           rennbj8
_cod_depositor_comments
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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 
;
_cod_original_cell_volume        1092.1(4)
_cod_original_sg_symbol_H-M      'P 21/n     '
_cod_original_formula_sum        'C28 H26 N4 '
_cod_database_code               8102648