2,2'-[1,2-Phenylenebis(azanediyl)]diacetonitrile
Rivera, Augusto; Jiménez-Cruz, Leonardo; Maldonado, Mauricio; Kučeráková, Monika; Dušek, Michal; Acta Crystallographica Section E 68 (2012) o3429–; doi:10.1107/S1600536812047538

data_2236827
_publ_section_title
;
 2,2'-[1,2-Phenylenebis(azanediyl)]diacetonitrile
;
_journal_coeditor_code           BT6866
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3429
_journal_paper_doi               10.1107/S1600536812047538
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C10 H10 N4'
_chemical_formula_moiety         'C10 H10 N4'
_chemical_formula_sum            'C10 H10 N4'
_chemical_formula_weight         186.2
_chemical_melting_point          399
_chemical_name_systematic
;
2,2'-[1,2-Phenylenebis(azanediyl)]diacetonitrile
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   7.6404(3)
_cell_length_b                   15.1703(7)
_cell_length_c                   15.9168(7)
_cell_measurement_reflns_used    4237
_cell_measurement_temperature    120.00(14)
_cell_measurement_theta_max      67.04
_cell_measurement_theta_min      4.02
_cell_volume                     1844.87(14)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2012)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2012)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2012)
;
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material
'<i>JANA2006</i> (Pet\<r\'i\<cek <i>et al.</i>, 2006)'
_computing_structure_refinement
'<i>JANA2006</i> (Pet\<r\'i\<cek <i>et al.</i>, 2006)'
_computing_structure_solution    '<i>SUPERFLIP</i> (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 10.3784
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type  'Agilent Xcalibur (Atlas, Gemini ultra)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0614
_diffrn_reflns_av_sigmaI/netI    0.0234
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9893
_diffrn_reflns_reduction_process
;
Integration of the CCD images was done by program CrysAlisPro
(Agilent Technologies, 2010). The same program was used for indexing of the
crystal shape and absorption correction.
;
_diffrn_reflns_theta_full        67.15
_diffrn_reflns_theta_max         67.15
_diffrn_reflns_theta_min         5.56
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.693
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.68
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2012)
;
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.3405
_exptl_crystal_description       'polygon shape'
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.169
_exptl_crystal_size_mid          0.149
_exptl_crystal_size_min          0.104
_refine_diff_density_max         0.16
_refine_diff_density_min         -0.20
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.55
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_constraints    34
_refine_ls_number_parameters     133
_refine_ls_number_reflns         1641
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0393
_refine_ls_shift/su_max          0.0053
_refine_ls_shift/su_mean         0.0009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0016I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0991
_refine_ls_wR_factor_ref         0.1043
_reflns_number_gt                1359
_reflns_number_total             1641
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            bt6866.cif
_cod_data_source_block           I
_cod_database_code               2236827
_cod_database_fobs_code          2236827