1,4-Bis(2-nitrobenzyl)piperazine
Crundwell, Hugh I.; Grimmett, Rhiannon I.; Crundwell, Guy; Westcott, Barry L.; IUCrData 4 (2019) x191468–; doi:10.1107/S2414314619014688

data_1552757
_publ_section_title
;
 1,4-Bis(2-nitrobenzyl)piperazine
;
_journal_coeditor_code           HB4325
_journal_issue                   11
_journal_name_full               IUCrData
_journal_page_first              x191468
_journal_paper_doi               10.1107/S2414314619014688
_journal_volume                  4
_journal_year                    2019
_chemical_formula_iupac          'C18 H20 N4 O4'
_chemical_formula_moiety         'C18 H20 N4 O4'
_chemical_formula_sum            'C18 H20 N4 O4'
_chemical_formula_weight         356.38
_chemical_name_systematic
;
1,4-Bis(2-nitrobenzyl)piperazine
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
Olex2 1.2
(compiled 2018.04.03 svn.r3497 for OlexSys, GUI svn.r5486)
;
_cell_angle_alpha                90
_cell_angle_beta                 91.185(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.0338(3)
_cell_length_b                   12.9814(6)
_cell_length_c                   11.4890(5)
_cell_measurement_reflns_used    5355
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.9560
_cell_measurement_theta_min      4.7480
_cell_volume                     899.71(7)
_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction, 2009)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2009)
;
_computing_data_reduction
;
CrysAlis RED  (Oxford Diffraction, 2009)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
<i>OLEX2</i> (Bourhis <i>et al.</i>,  2015)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS2014 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      298(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1790
_diffrn_measured_fraction_theta_full 0.9954
_diffrn_measured_fraction_theta_max 0.9331
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0290
_diffrn_reflns_av_unetI/netI     0.0192
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            22354
_diffrn_reflns_theta_full        29.0000
_diffrn_reflns_theta_max         33.64
_diffrn_reflns_theta_min         4.74
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.095
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80083
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Oxford Diffraction, 2009)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.3154
_exptl_crystal_description       block
_exptl_crystal_F_000             376.1911
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.191
_refine_diff_density_min         -0.206
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         3335
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0809
_refine_ls_R_factor_gt           0.0559
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0652P)^2^+0.1367P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1377
_refine_ls_wR_factor_ref         0.1532
_reflns_number_gt                2339
_reflns_number_total             3335
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4325sup1.cif
_cod_data_source_block           I
_cod_database_code               1552757
_cod_database_fobs_code          1552757