3,3'-({4-[(4,5-Dicyano-1<i>H</i>-imidazol-2-yl)diazenyl]phenyl}imino)dipropionic acid
Centore, Roberto; Piccialli, Vincenzo; Tuzi, Angela; Acta Crystallographica Section E 69 (2013) o802–o803; doi:10.1107/S1600536813011185

data_2237782
_publ_section_title
;
 3,3'-({4-[(4,5-Dicyano-1<i>H</i>-imidazol-2-yl)diazenyl]phenyl}imino)dipropionic
 acid
;
_journal_coeditor_code           BX2439
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o802
_journal_page_last               o803
_journal_paper_doi               10.1107/S1600536813011185
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C17 H15 N7 O4'
_chemical_formula_moiety         'C17 H15 N7 O4'
_chemical_formula_sum            'C17 H15 N7 O4'
_chemical_formula_weight         381.36
_chemical_name_systematic
'3,3'-({4-[(4,5-Dicyano-1<i>H</i>-imidazol-2-yl)diazenyl]phenyl}imino)dipropionic acid'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                105.40(2)
_cell_angle_beta                 103.96(4)
_cell_angle_gamma                104.84(4)
_cell_formula_units_Z            2
_cell_length_a                   6.895(5)
_cell_length_b                   10.443(3)
_cell_length_c                   13.373(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      9.75
_cell_measurement_theta_min      7.22
_cell_volume                     846.5(8)
_computing_cell_refinement       '<i>CELLFITW</i> (Centore, 2004)'
_computing_data_collection       '<i>MACH3/PC</i> Software (Nonius, 1996)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and
<i>Mercury</i> (Macrae <i>et al.</i>, 2006)
;
_computing_publication_material
;
WinGX (Farrugia, 2012)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf--Nonius MACH3'
_diffrn_measurement_method       'Nonprofiled \w scans'
_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  0.0738
_diffrn_reflns_av_sigmaI/netI    0.3567
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4256
_diffrn_reflns_theta_full        27.97
_diffrn_reflns_theta_max         27.97
_diffrn_reflns_theta_min         1.67
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    0.112
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             396
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.297
_refine_diff_density_min         -0.325
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.905
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         4082
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.905
_refine_ls_R_factor_all          0.3262
_refine_ls_R_factor_gt           0.0754
_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^)+(0.0720P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1475
_refine_ls_wR_factor_ref         0.2163
_reflns_number_gt                1220
_reflns_number_total             4082
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            bx2439.cif
_cod_data_source_block           I
_cod_original_cell_volume        846.5(7)
_cod_database_code               2237782
_cod_database_fobs_code          2237782