Bis[4-(2-methyl-2-propenyl)piperazin-1-yl]methane
Ricken, Stefan; Schürmann, Markus; Preut, Hans; Eilbracht, Peter; Acta Crystallographica Section E 62 (2006) o1435–o1436; doi:10.1107/S1600536806008622

data_2208517
_publ_section_title
;
 Bis[4-(2-methyl-2-propenyl)piperazin-1-yl]methane
;
_journal_coeditor_code           BT2024
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1435
_journal_page_last               o1436
_journal_paper_doi               10.1107/S1600536806008622
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C17 H32 N4'
_chemical_formula_moiety         'C17 H32 N4'
_chemical_formula_sum            'C17 H32 N4'
_chemical_formula_weight         292.47
_chemical_name_systematic
;
Bis[4-(2-methyl-2-propenyl)piperazin-1-yl]methane
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.450(13)
_cell_angle_beta                 101.719(8)
_cell_angle_gamma                100.067(15)
_cell_formula_units_Z            2
_cell_length_a                   6.257(2)
_cell_length_b                   11.719(3)
_cell_length_c                   13.392(5)
_cell_measurement_reflns_used    6881
_cell_measurement_temperature    291.0(10)
_cell_measurement_theta_max      25.20
_cell_measurement_theta_min      3.11
_cell_volume                     945.7(5)
_computing_cell_refinement
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'DENZO and SCALEPACK'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1991)'
_computing_publication_material
'SHELXL97, PARST95 (Nardelli, 1995) and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291.0(10)
_diffrn_detector_area_resol_mean '19 vertical, 18 horizontal'
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method
;
498 frames via \w-rotation (\D\w=1\%) and two times 60 s per frame
(four sets at different \k-angles)
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.033
_diffrn_reflns_av_sigmaI/netI    0.1475
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6681
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         3.11
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.062
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.027
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             324
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.089
_refine_diff_density_min         -0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         3297
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.1318
_refine_ls_R_factor_gt           0.0381
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = [exp{4.20(sin\q/\l)^2^}]/[\s^2^(Fo^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0700
_refine_ls_wR_factor_ref         0.0826
_reflns_number_gt                1123
_reflns_number_total             3297
_reflns_threshold_expression     I>2\s(I)
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_cod_data_source_block           I
_cod_database_code               2208517
_cod_database_fobs_code          2208517