1,4-Bis(2-diazoacetyl)piperazine
Kaupang, Åsmund; Görbitz, Carl Henrik; Bonge-Hansen, Tore; Acta Crystallographica Section E 69 (2013) o1241–; doi:10.1107/S1600536813018801

data_2238328
_publ_section_title
;
 1,4-Bis(2-diazoacetyl)piperazine
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1241
_journal_paper_doi               10.1107/S1600536813018801
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C8 H10 N6 O2'
_chemical_formula_moiety         'C8 H10 N6 O2'
_chemical_formula_sum            'C8 H10 N6 O2'
_chemical_formula_weight         222.22
_chemical_melting_point          382
_chemical_name_common            N,N'-bis(2-diazoacetyl)piperazine
_chemical_name_systematic
;
1,4-Bis(2-diazoacetyl)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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.453(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   4.0630(7)
_cell_length_b                   9.0941(15)
_cell_length_c                   13.230(2)
_cell_measurement_reflns_used    1727
_cell_measurement_temperature    105(2)
_cell_measurement_theta_max      28.6595
_cell_measurement_theta_min      2.7205
_cell_volume                     487.36(14)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      105(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method
'Sets of exposures each taken over 0.5\% \w rotation'
_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  0.0212
_diffrn_reflns_av_sigmaI/netI    0.0214
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4255
_diffrn_reflns_theta_full        28.06
_diffrn_reflns_theta_max         28.66
_diffrn_reflns_theta_min         2.72
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.115
_exptl_absorpt_correction_T_max  0.9773
_exptl_absorpt_correction_T_min  0.8589
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             232
_exptl_crystal_size_max          1.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.296
_refine_diff_density_min         -0.216
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     82
_refine_ls_number_reflns         1190
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0335
_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^)+(0.0478P)^2^+0.1317P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0863
_refine_ls_wR_factor_ref         0.0902
_reflns_number_gt                1013
_reflns_number_total             1190
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv5412.cif
_cod_data_source_block           I
_cod_original_cell_volume        487.38(14)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2238328
_cod_database_fobs_code          2238328