The Electronic Structures of an Isostructural Series of Octahedral Nitrosyliron Complexes {Fe-NO}6,7,8 Elucidated by Mössbauer Spectroscopy
Christina Hauser; Thorsten Glaser; Eckhard Bill; Thomas Weyhermüller; Karl Wieghardt; Journal of the American Chemical Society 122 (2000) 4352–4365; doi:10.1021/ja994161i

data_4115996
_publ_section_title
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 The Electronic Structures of an Isostructural Series of Octahedral
 Nitrosyliron Complexes {Fe-NO}6,7,8 Elucidated by M\"ossbauer
 Spectroscopy
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4352
_journal_page_last               4365
_journal_paper_doi               10.1021/ja994161i
_journal_volume                  122
_journal_year                    2000
_chemical_formula_structural     '[C10 H24 Cl Fe N5 O]+ (ClO4)-'
_chemical_formula_sum            'C10 H24 Cl2 Fe N5 O5'
_chemical_formula_weight         421.09
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.010(2)
_cell_length_b                   10.853(1)
_cell_length_c                   23.692(4)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    100(2)
_cell_volume                     3345.3(8)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measurement_device       'Siemens SMART CCD Detector'
_diffrn_measurement_method       '\w-scan,0.3 deg./frame'
_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  0.0502
_diffrn_reflns_av_sigmaI/netI    0.0417
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            21031
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    1.252
_exptl_absorpt_correction_T_max  0.795
_exptl_absorpt_correction_T_min  0.624
_exptl_absorpt_correction_type   'SADABS, G.Sheldrick 1994 '
_exptl_crystal_colour            brown-violet
_exptl_crystal_density_diffrn    1.672
_exptl_crystal_description       'opaque block'
_exptl_crystal_F_000             1752
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.547
_refine_diff_density_min         -0.463
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.047
_refine_ls_goodness_of_fit_obs   1.108
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3528
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_restrained_S_obs      1.108
_refine_ls_R_factor_all          0.0790
_refine_ls_R_factor_obs          0.0536
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0367P)^2^+9.7271P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1242
_refine_ls_wR_factor_obs         0.1127
_reflns_number_observed          2848
_reflns_number_total             3749
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja994161i_1.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0367P)^2^+9.7271P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0367P)^2^+9.7271P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4115996