2-[(2-{Bis[2-(2-hydroxy-5-nitrobenzylideneamino)ethyl]amino}ethyl)iminomethyl]-4-nitrophenol acetonitrile monosolvate
Ha, Kwang; Acta Crystallographica Section E 66 (2010) o3222–o3223; doi:10.1107/S1600536810047185

data_2228424
_publ_section_title
;
 2-[(2-{Bis[2-(2-hydroxy-5-nitrobenzylideneamino)ethyl]amino}ethyl)iminomethyl]-4-nitrophenol
 acetonitrile monosolvate
;
_journal_coeditor_code           IS2631
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3222
_journal_page_last               o3223
_journal_paper_doi               10.1107/S1600536810047185
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C27 H27 N7 O9, C2 H3 N'
_chemical_formula_moiety         'C27 H27 N7 O9, C2 H3 N'
_chemical_formula_sum            'C29 H30 N8 O9'
_chemical_formula_weight         634.61
_chemical_name_systematic
;
2-[(2-{Bis[2-(2-hydroxy-5-
nitrobenzylideneamino)ethyl]amino}ethyl)iminomethyl]-4-nitrophenol acetonitrile
monosolvate
;
_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
_cell_angle_alpha                79.054(2)
_cell_angle_beta                 68.293(2)
_cell_angle_gamma                88.527(2)
_cell_formula_units_Z            2
_cell_length_a                   10.6097(9)
_cell_length_b                   11.8168(9)
_cell_length_c                   12.8003(10)
_cell_measurement_reflns_used    2046
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.24
_cell_measurement_theta_min      2.22
_cell_volume                     1462.1(2)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       '\f and \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  0.0382
_diffrn_reflns_av_sigmaI/netI    0.0815
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9227
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.07
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.110
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.846
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.409
_refine_diff_density_min         -0.415
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     419
_refine_ls_number_reflns         5688
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.1280
_refine_ls_R_factor_gt           0.0623
_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^)+(0.0681P)^2^+0.0868P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1377
_refine_ls_wR_factor_ref         0.1753
_reflns_number_gt                3102
_reflns_number_total             5688
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            is2631.cif
_cod_data_source_block           I
_cod_database_code               2228424