Crystal structures of 2,5-diazido-1,4-phenylene diacetate and 2,5-diazido-1,4-phenylene dibutyrate
Glöcklhofer, Florian; Fröhlich, Johannes; Stöger, Berthold; Weil, Matthias; Acta Crystallographica Section E 70 (2014) 39–42; doi:10.1107/S1600536814013762

data_2239742
_publ_section_title
;
 Crystal structures of 2,5-diazido-1,4-phenylene diacetate and
 2,5-diazido-1,4-phenylene dibutyrate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              39
_journal_page_last               42
_journal_paper_doi               10.1107/S1600536814013762
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C10 H8 N6 O4'
_chemical_formula_moiety         'C10 H8 N6 O4'
_chemical_formula_sum            'C10 H8 N6 O4'
_chemical_formula_weight         276.2
_chemical_name_systematic
;
2,5-Diazido-1,4-phenylene diacetate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                101.508(3)
_cell_angle_beta                 104.544(3)
_cell_angle_gamma                97.057(3)
_cell_formula_units_Z            1
_cell_length_a                   5.4293(6)
_cell_length_b                   5.5678(6)
_cell_length_c                   10.4945(12)
_cell_measurement_temperature    100
_cell_measurement_theta_max      32.8
_cell_measurement_theta_min      3.8
_cell_volume                     295.86(6)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2013)'
_computing_data_collection       'APEX2 (Bruker, 2013)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2013)'
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i>, 2008)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement
'JANA2006 (Pet\<r\'i\<cek, <i>et al.</i>, 2014)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15989
_diffrn_reflns_theta_full        32.87
_diffrn_reflns_theta_max         32.87
_diffrn_reflns_theta_min         2.07
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.124
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2013)
;
_exptl_crystal_colour            light-orange
_exptl_crystal_density_diffrn    1.5498
_exptl_crystal_description       irregular
_exptl_crystal_F_000             142
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.55
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.46
_refine_diff_density_min         -0.23
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   3.22
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    16
_refine_ls_number_parameters     91
_refine_ls_number_reflns         2182
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0337
_refine_ls_shift/su_max          0.0109
_refine_ls_shift/su_mean         0.0024
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0553
_refine_ls_wR_factor_ref         0.0558
_reflns_number_gt                1983
_reflns_number_total             2182
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            su0008sup1.cif
_cod_data_source_block           I
_cod_database_code               2239742
_cod_database_fobs_code          2239742