Poly[bis(acetone)bis[μ-4-[(5-chloro-2-oxidophenyl)diazenyl]-3-oxido-<i>N</i>-phenylnaphthalene-2-carboxamidato]sodium(I)ferrate(III)]
Mizuguchi, Jin; Sato, Yohei; Uta, Kazuya; Acta Crystallographica Section E 63 (2007) m1377–m1378; doi:10.1107/S1600536807017369

data_2213420
_publ_section_title
Poly[bis(acetone)bis[\m-4-[(5-chloro-2-oxidophenyl)diazenyl]-3-oxido-<i>N</i>-phenylnaphthalene-2-carboxamidato]sodium(I)ferrate(III)]
_journal_coeditor_code           IS2155
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1377
_journal_page_last               m1378
_journal_paper_doi               10.1107/S1600536807017369
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Fe Na (C23 H14 Cl N3 O3)2 (C3 H6 O)2]'
_chemical_formula_moiety         'C52 H40 Cl2 Fe N6 Na O8'
_chemical_formula_sum            'C52 H40 Cl2 Fe N6 Na O8'
_chemical_formula_weight         1026.64
_chemical_name_systematic
;
Poly[bis(acetone)bis[\m-4-[(5-chloro-2-oxidophenyl)diazenyl]-3-oxido-N-
phenylnaphthalene-2-carboxamidato]sodium(I)ferrate(III)]
;
_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                98.8719(10)
_cell_angle_beta                 105.3882(10)
_cell_angle_gamma                109.0641(8)
_cell_formula_units_Z            2
_cell_length_a                   13.8165(4)
_cell_length_b                   13.8623(4)
_cell_length_c                   14.1524(5)
_cell_measurement_reflns_used    21230
_cell_measurement_temperature    93.1
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      3.1
_cell_volume                     2382.21(13)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction
;
CrystalStructure (Rigaku/MSC & Rigaku, 2006)
;
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material  CrystalStructure
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR2004 (Burla <i>et al.</i>,  2003)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.043
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            29200
_diffrn_reflns_theta_full        30.03
_diffrn_reflns_theta_max         30.03
_exptl_absorpt_coefficient_mu    0.501
_exptl_absorpt_correction_T_max  0.951
_exptl_absorpt_correction_T_min  0.918
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>ABSCOR</i>; Higashi, 1995)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1058.00
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.67
_refine_diff_density_min         -0.66
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     631
_refine_ls_number_reflns         13791
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0557
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0899P)^2^+0.6174P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1630
_reflns_number_gt                9943
_reflns_number_total             13791
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            is2155.cif
_cod_data_source_block           I
_cod_database_code               2213420
_cod_database_fobs_code          2213420