1,4-Bis(1-naphthylmethyl)piperazine
Kubo, Kanji; Yamamoto, Emi; Hayakawa, Akinori; Sakurai, Tadamitsu; Mori, Akira; Acta Crystallographica Section E 63 (2007) o1347–o1348; doi:10.1107/S1600536807007118

data_2212549
_publ_section_title
;
 1,4-Bis(1-naphthylmethyl)piperazine
;
_journal_coeditor_code           FL2101
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1347
_journal_page_last               o1348
_journal_paper_doi               10.1107/S1600536807007118
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C26 H26 N2'
_chemical_formula_moiety         'C26 H26 N2'
_chemical_formula_sum            'C26 H26 N2'
_chemical_formula_weight         366.50
_chemical_name_systematic
;
1,4-Bis(1-naphthylmethyl)piperazine
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 106.856(18)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   11.300(4)
_cell_length_b                   5.5286(18)
_cell_length_c                   16.141(5)
_cell_measurement_reflns_used    8164
_cell_measurement_temperature    153.1
_cell_measurement_theta_max      68.2
_cell_measurement_theta_min      4.1
_cell_volume                     965.1(6)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku, 1999)'
_computing_data_reduction        'please supply'
_computing_molecular_graphics
;
ORTEPIII (Burnett & Johnson, 1996) and Mercury
(Version 1.3; Macrae <i>et al.</i>,  2006)
;
_computing_publication_material  'CrystalStructure (Rigaku/MSC, 2006)'
_computing_structure_refinement  'SHELXL97 (Sheldrick 1997)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.057
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8585
_diffrn_reflns_theta_full        68.20
_diffrn_reflns_theta_max         68.20
_exptl_absorpt_coefficient_mu    0.560
_exptl_absorpt_correction_T_max  0.946
_exptl_absorpt_correction_T_min  0.671
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             392.00
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.40
_refine_diff_density_min         -0.23
_refine_ls_extinction_coef       0.013(2)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.230
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     129
_refine_ls_number_reflns         1733
_refine_ls_R_factor_gt           0.0742
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0773P)^2^+2.3943P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2493
_reflns_number_gt                1463
_reflns_number_total             1733
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            fl2101.cif
_cod_data_source_block           I
_cod_original_cell_volume        965.1(5)
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               2212549
_cod_database_fobs_code          2212549