57Fe Mössbauer spectroscopy predicts superstructure for K0.08[Cu(II)(N,N'app)Cl]2[Fe(III)(CN)6].0.92H3O.3H2O.
Mukhopadhyay, Uday; Grunert, C Matthias; Kusz, Joachim; Reiman, Sergey; Gütlich, P; Bernal, Ivan; Chemical communications (Cambridge, England)  (2007) 1444–1446; doi:10.1039/b615130b

data_7101815
_publ_section_title
;
 57Fe M\"ossbauer spectroscopy predicts superstructure for
 K0.08[Cu(II)(N,N'app)Cl]2[Fe(III)(CN)6].0.92H3O.3H2O.
;
_journal_issue                   14
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1444
_journal_page_last               1446
_journal_paper_doi               10.1039/b615130b
_journal_year                    2007
_chemical_formula_sum            'C26 H63.84 Cl2 Cu2 Fe K0.08 N14 O3.92'
_chemical_formula_weight         892.43
_chemical_name_systematic
;
?
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2y'
_symmetry_space_group_name_H-M   'I 1 2/m 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                 104.16(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.791(2)
_cell_length_b                   14.033(5)
_cell_length_c                   14.675(2)
_cell_measurement_reflns_used    35
_cell_measurement_temperature    250(2)
_cell_measurement_theta_max      27
_cell_measurement_theta_min      8
_cell_volume                     1955.0(9)
_computing_cell_refinement       'KM4 KUMA Diffraction'
_computing_data_collection       'KM4 KUMA Diffraction'
_computing_data_reduction        'Omnibus-BLP (E.Galdecka,2002)'
_computing_molecular_graphics    'PLATON (Spek,2003)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      250(2)
_diffrn_detector_area_resol_mean 'point detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'KM4 KUMA Diffraction'
_diffrn_measurement_method       'profile data from \q/2\q scan'
_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  0.0212
_diffrn_reflns_av_sigmaI/netI    0.0303
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1900
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.04
_diffrn_standards_interval_count 60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.640
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedron
_exptl_crystal_F_000             937
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.718
_refine_diff_density_min         -1.197
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.209
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     123
_refine_ls_number_reflns         1828
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.209
_refine_ls_R_factor_all          0.0880
_refine_ls_R_factor_gt           0.0552
_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^)+(0.0420P)^2^+19.5401P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1265
_refine_ls_wR_factor_ref         0.1519
_reflns_number_gt                1398
_reflns_number_total             1828
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b615130b.txt
_cod_data_source_block           ber6_250
_cod_original_sg_symbol_H-M      'I 2/m'
_cod_database_code               7101815