Electronic Structure of Nitric Oxide Adducts of Bis(diaryl-1,2-dithiolene)iron Compounds: Four-Membered Electron-Transfer Series [Fe(NO)(L)2]z (z= 1+, 0, 1-, 2-)
Prasanta Ghosh; Keira Stobie; Eckhard Bill; Eberhard Bothe; Thomas Weyhermüller; Michael D. Ward; Jon A. McCleverty; Karl Wieghardt; Inorganic Chemistry 46 (2007) 522–532; doi:10.1021/ic061874a

data_4307339
_publ_section_title
;
Electronic Structure of Nitric Oxide Adducts of
Bis(diaryl-1,2-dithiolene)iron Compounds: Four-Membered Electron-Transfer
Series [Fe(NO)(L)2]z (z= 1+, 0, 1-, 2-)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              522
_journal_page_last               532
_journal_paper_doi               10.1021/ic061874a
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         '[C52 H36 Fe N O S4], 0.75 CH2Cl2'
_chemical_formula_sum            'C52.75 H37.5 Cl1.5 Fe N O S4'
_chemical_formula_weight         938.60
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 95.555(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.7178(4)
_cell_length_b                   23.4237(6)
_cell_length_c                   21.2816(6)
_cell_measurement_temperature    100(2)
_cell_volume                     9286.9(4)
_computing_cell_refinement       'Nonius Collect Software'
_computing_data_collection       'Nonius Collect Software'
_computing_data_reduction        'Nonius Collect Software'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type
'1570 images at 0.5 deg. stepwise rotation in omega and phi, 30 sec./frame'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode, 50 kV, 80 mA'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_av_sigmaI/netI    0.0211
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            81627
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.95
_exptl_absorpt_coefficient_mu    0.630
_exptl_absorpt_correction_T_max  0.8883
_exptl_absorpt_correction_T_min  0.8527
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'opaque parallelepiped'
_exptl_crystal_F_000             3876
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.941
_refine_diff_density_min         -1.493
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     569
_refine_ls_number_reflns         13473
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0504
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0711P)^2^+30.6690P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1374
_refine_ls_wR_factor_ref         0.1403
_reflns_number_gt                12442
_reflns_number_total             13473
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061874asi20060929_051334_2.cif
_cod_data_source_block           2a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-Scan' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_formula_sum        'C52.75 H37.50 Cl1.50 Fe N O S4'
_cod_database_code               4307339