Structural aspects of intermolecular interactions in the solid state of 1,4-dibenzylpiperazines bearing nitrile or amidine groups
Rezler, Mateusz; Żołek, Teresa; Wolska, Irena; Maciejewska, Dorota; Acta Crystallographica Section B 70 (2014) 820–827; doi:10.1107/S2052520614013754

data_2105961
_publ_section_title
;
 Structural aspects of intermolecular interactions in the solid state of
 1,4-dibenzylpiperazines bearing nitrile or amidine groups
;
_journal_coeditor_code           BM5065
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              820
_journal_page_last               827
_journal_paper_doi               10.1107/S2052520614013754
_journal_volume                  70
_journal_year                    2014
_chemical_formula_moiety         'C20 H20 N4'
_chemical_formula_sum            'C20 H20 N4'
_chemical_formula_weight         316.40
_chemical_name_systematic
;
1,4-bis(4-cyanobenzyl)piperazine
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_alpha                83.876(5)
_cell_angle_beta                 72.881(5)
_cell_angle_gamma                70.676(5)
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_cell_length_b                   8.3540(5)
_cell_length_c                   8.6889(5)
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_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.8582
_cell_measurement_theta_min      2.4479
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_computing_cell_refinement       'CrysAlisPro (Agilent Technologies, 2011)'
_computing_data_collection       'CrysAlisPro (Agilent Technologies, 2011)'
_computing_data_reduction        'CrysAlisPro (Agilent Technologies, 2011)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2006)'
_computing_publication_material  'SHELXL-97 (Sheldrick,1997)'
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_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.1929
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0100
_diffrn_reflns_av_sigmaI/netI    0.0082
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
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_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         4.70
_diffrn_standards_number         6567
_exptl_absorpt_coefficient_mu    0.074
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_exptl_absorpt_correction_T_min  0.96516
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.211
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             168
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.133
_refine_diff_density_min         -0.117
_refine_ls_extinction_coef       0.078(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.053
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     114
_refine_ls_number_reflns         1625
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0387
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0601P)^2^+0.0584P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1118
_refine_ls_wR_factor_ref         0.1175
_reflns_number_gt                1409
_reflns_number_total             1625
_reflns_threshold_expression     >2sigma(I)
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_cod_depositor_comments
'Adding full bibliography for 2105961--2105962.cif.'
_cod_original_cell_volume        433.78(4)
_cod_database_code               2105961
_cod_database_fobs_code          2105961