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_2239743
_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          'C14 H16 N6 O4'
_chemical_formula_moiety         'C14 H16 N6 O4'
_chemical_formula_sum            'C14 H16 N6 O4'
_chemical_formula_weight         332.3
_chemical_name_systematic
;
2,5-Diazido-1,4-phenylene dibutyrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 108.496(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.5875(19)
_cell_length_b                   5.1485(8)
_cell_length_c                   14.327(2)
_cell_measurement_reflns_used    7352
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.0
_cell_measurement_theta_min      2.7
_cell_volume                     810.6(2)
_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 0.9
_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  0.0425
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17268
_diffrn_reflns_theta_full        26.08
_diffrn_reflns_theta_max         28.08
_diffrn_reflns_theta_min         1.98
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.103
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.97
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2013)
;
_exptl_crystal_colour            light-yellow
_exptl_crystal_density_diffrn    1.3611
_exptl_crystal_description       rod
_exptl_crystal_F_000             348
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.26
_refine_diff_density_min         -0.23
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.15
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    32
_refine_ls_number_parameters     109
_refine_ls_number_reflns         1781
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_gt           0.0422
_refine_ls_shift/su_max          0.0051
_refine_ls_shift/su_mean         0.0007
_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          0.0462
_refine_ls_wR_factor_ref         0.0478
_reflns_number_gt                1211
_reflns_number_total             1781
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            su0008sup1.cif
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2239743
_cod_database_fobs_code          2239743