Triethylammonium bis{2-[(2-oxido-5-nitrobenzylidene)amino]benzoato}ferrate(III) monohydrate
Chygorin, Eduard N.; Petrusenko, Svetlana R.; Kokozay, Volodymyr N.; Smal, Yuri O.; Bon, Volodymyr V.; Acta Crystallographica Section E 67 (2011) m593–m594; doi:10.1107/S1600536811011196

data_2230199
_publ_section_title
;
 Triethylammonium
 bis{2-[(2-oxido-5-nitrobenzylidene)amino]benzoato}ferrate(III)
 monohydrate
;
_journal_coeditor_code           ZK2002
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m593
_journal_page_last               m594
_journal_paper_doi               10.1107/S1600536811011196
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '(C6 H16 N) [Fe (C14 H8 N2 O5)2], H2 O'
_chemical_formula_moiety         'C6 H16 N +, C28 H16 Fe N4 O10 -, O'
_chemical_formula_sum            'C34 H32 Fe N5 O11'
_chemical_formula_weight         742.50
_chemical_name_systematic
;
Triethylammonium
bis{2-[(2-oxido-5-nitrobenzylidene)amino]benzoato}ferrate(III)
monohydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.230(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.2688(3)
_cell_length_b                   14.7128(4)
_cell_length_c                   25.0800(7)
_cell_measurement_reflns_used    5575
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.97
_cell_measurement_theta_min      5.76
_cell_volume                     3759.03(18)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Bruker APEXII 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  0.0350
_diffrn_reflns_av_sigmaI/netI    0.0335
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            20469
_diffrn_reflns_theta_full        25.06
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         5.76
_exptl_absorpt_coefficient_mu    0.464
_exptl_absorpt_correction_T_max  0.9817
_exptl_absorpt_correction_T_min  0.8546
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1540
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.885
_refine_diff_density_min         -0.605
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     466
_refine_ls_number_reflns         6432
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.125
_refine_ls_R_factor_all          0.0931
_refine_ls_R_factor_gt           0.0814
_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^)+(0.1031P)^2^+8.9019P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2337
_refine_ls_wR_factor_ref         0.2420
_reflns_number_gt                5305
_reflns_number_total             6432
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            zk2002.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2230199
_cod_database_fobs_code          2230199