1-[Bis(4-fluorophenyl)methyl]piperazine
Dayananda, A. S.; Dutkiewicz, Grzegorz; Yathirajan, H. S.; Ramesha, A. R.; Kubicki, Maciej; Acta Crystallographica Section E 68 (2012) o2817–; doi:10.1107/S1600536812036902

data_2236491
_publ_section_title
;
 1-[Bis(4-fluorophenyl)methyl]piperazine
;
_journal_coeditor_code           MW2085
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2817
_journal_paper_doi               10.1107/S1600536812036902
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C17 H18 F2 N2'
_chemical_formula_moiety         'C17 H18 F2 N2'
_chemical_formula_sum            'C17 H18 F2 N2'
_chemical_formula_weight         288.33
_chemical_name_systematic
;
1-[Bis(4-fluorophenyl)methyl]piperazine
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.355(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.1574(5)
_cell_length_b                   8.8559(2)
_cell_length_c                   13.8604(4)
_cell_measurement_reflns_used    110
_cell_measurement_temperature    130.0(10)
_cell_measurement_theta_max      27.7712
_cell_measurement_theta_min      2.9213
_cell_volume                     1489.72(8)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2011)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2011)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2011)'
_computing_molecular_graphics    'XP in sHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1993)'
_diffrn_ambient_temperature      130.0(10)
_diffrn_detector_area_resol_mean 10.5357
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Atlas SuperNova (Single source at offset)'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0096
_diffrn_reflns_av_sigmaI/netI    0.0089
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8816
_diffrn_reflns_theta_full        70.00
_diffrn_reflns_theta_max         75.32
_diffrn_reflns_theta_min         3.64
_exptl_absorpt_coefficient_mu    0.774
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82800
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2011)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.183
_refine_diff_density_min         -0.228
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         3006
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0354
_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^)+(0.0518P)^2^+0.3446P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0945
_refine_ls_wR_factor_ref         0.0958
_reflns_number_gt                2847
_reflns_number_total             3006
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            mw2085.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2236491
_cod_database_fobs_code          2236491