Diacetonitriletetrakis{μ~2~-3-anilinocarbonyl-1-[(5-chloro-2-oxidophenyl)diazenyl]-2-naphtholato}tetraaquadiiron(III)disodium(I) dihydrate
Sato Yohei; Uta Kazuya; Mizuguchi, Jin; Acta Crystallographica Section E 64 (2008) m240–m241; doi:10.1107/S1600536807066895

data_2217316
_publ_section_title
;Diacetonitriletetrakis{\m~2~-3-anilinocarbonyl-1-[(5-chloro-2-oxidophenyl)diazenyl]-2-naphtholato}tetraaquadiiron(III)disodium(I)
 dihydrate
;
_journal_coeditor_code           SJ2453
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m240
_journal_page_last               m241
_journal_paper_doi               10.1107/S1600536807066895
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac
'[Fe2 Na2 (C23 H14 Cl N3 O3)4 (C2 H3 N)2 (H2 O)4], 2H2 O'
_chemical_formula_moiety         'C96 H70 Cl4 Fe2 N14 Na2 O16, 2(H2 O)'
_chemical_formula_sum            'C96 H74 Cl4 Fe2 N14 Na2 O18'
_chemical_formula_weight         2011.21
_chemical_name_systematic
;
Diacetonitriletetrakis{\m~2~-3-anilinocarbonyl-1-[(5-chloro-2-
oxidophenyl)diazenyl]-2-naphtholato}tetraaquadiiron(III)disodium(I) dihydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                72.3960(10)
_cell_angle_beta                 76.2850(9)
_cell_angle_gamma                83.0150(10)
_cell_formula_units_Z            1
_cell_length_a                   11.4416(5)
_cell_length_b                   14.1161(7)
_cell_length_c                   15.0105(7)
_cell_measurement_reflns_used    18467
_cell_measurement_temperature    93.1
_cell_measurement_theta_max      25.3
_cell_measurement_theta_min      3.0
_cell_volume                     2241.67(18)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction
;
CrystalStructure (Rigaku/MSC, 2006)
;
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material  'CrystalStructure (Rigaku/MSC, 2006)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR2004 (Burla <i>et al.</i>,  2005)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.125
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            40907
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.532
_exptl_absorpt_correction_T_max  0.976
_exptl_absorpt_correction_T_min  0.793
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1022.0
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.17
_refine_diff_density_min         -1.00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.973
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     607
_refine_ls_number_reflns         8133
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0857
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1531P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2640
_reflns_number_gt                4163
_reflns_number_total             8133
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj2453.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-03-27
;
_cod_database_code               2217316
_cod_database_fobs_code          2217316