1-Bromo-2,6-bis(4-methylpiperazin-1-ylmethyl)benzene
Copolovici, Lucian; Bojan, Vilma; Silvestru, Cristian; Varga, Richard A.; Acta Crystallographica Section E 63 (2007) o4323–o4323; doi:10.1107/S1600536807049781

data_2215828
_publ_section_title
;
 1-Bromo-2,6-bis(4-methylpiperazin-1-ylmethyl)benzene
;
_journal_coeditor_code           BV2075
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4323
_journal_page_last               o4323
_journal_paper_doi               10.1107/S1600536807049781
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C18 H29 Br N4'
_chemical_formula_moiety         'C18 H29 Br N4'
_chemical_formula_sum            'C18 H29 Br N4'
_chemical_formula_weight         381.36
_chemical_name_systematic
;
1-Bromo-2,6-bis(4-methylpiperazin-1-ylmethyl)benzene
;
_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                68.4140(10)
_cell_angle_beta                 81.9520(10)
_cell_angle_gamma                81.5070(10)
_cell_formula_units_Z            2
_cell_length_a                   6.0449(5)
_cell_length_b                   12.7217(10)
_cell_length_c                   13.6242(11)
_cell_measurement_reflns_used    4367
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      26.79
_cell_measurement_theta_min      2.75
_cell_volume                     959.37(13)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2000)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'publCIF (Westrip, 2007)'
_computing_structure_refinement  'SHELXTL (Bruker, 2001)'
_computing_structure_solution    'SHELXTL (Bruker, 2001)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0344
_diffrn_reflns_av_sigmaI/netI    0.0422
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9255
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    2.148
_exptl_absorpt_correction_T_max  0.7980
_exptl_absorpt_correction_T_min  0.5202
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             400
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.596
_refine_diff_density_min         -0.414
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.165
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         3359
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.165
_refine_ls_R_factor_all          0.0677
_refine_ls_R_factor_gt           0.0549
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0328P)^2^+0.7407P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1050
_refine_ls_wR_factor_ref         0.1093
_reflns_number_gt                2832
_reflns_number_total             3359
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bv2075.cif
_cod_data_source_block           I
_cod_database_code               2215828
_cod_database_fobs_code          2215828