Hybrid Molecular Materials Based upon the Photochromic Nitroprusside Complex, [Fe(CN)5NO]2-, and Organic π-Electron Donors. Synthesis, Structure, and Properties of the Radical Salt (TTF)7[Fe(CN)5NO]2 (TTF = Tetrathiafulvalene)
M. Clemente-León; E. Coronado; J. R. Galán-Mascarós; C. J. Gómez-García; E. Canadell; Inorganic Chemistry 39 (2000) 5394–5397; doi:10.1021/ic0002566

data_4321534
_publ_section_title
;
 Hybrid Molecular Materials Based upon the Photochromic Nitroprusside
 Complex, [Fe(CN)5NO]2-, and Organic \p-Electron Donors. Synthesis,
 Structure, and Properties of the Radical Salt (TTF)7[Fe(CN)5NO]2 (TTF =
 Tetrathiafulvalene)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5394
_journal_page_last               5397
_journal_paper_doi               10.1021/ic0002566
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C26 H14 Fe N6 O S14'
_chemical_formula_weight         931.12
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 93.616(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.536(2)
_cell_length_b                   13.038(6)
_cell_length_c                   26.405(4)
_cell_measurement_temperature    293(2)
_cell_volume                     3620.0(19)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'CAD4 Enraf-Nonius'
_diffrn_measurement_method       'w-scan method'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0770
_diffrn_reflns_av_sigmaI/netI    0.1183
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            6732
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    1.259
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.708
_exptl_crystal_description       prism
_exptl_crystal_F_000             1880
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.380
_refine_diff_density_min         -0.334
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.978
_refine_ls_goodness_of_fit_obs   1.110
_refine_ls_matrix_type           full
_refine_ls_number_parameters     419
_refine_ls_number_reflns         4838
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.138
_refine_ls_restrained_S_obs      1.110
_refine_ls_R_factor_all          0.1585
_refine_ls_R_factor_obs          0.0407
_refine_ls_shift/esd_max         0.048
_refine_ls_shift/esd_mean        0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=3D1/[s^2^(Fo^2^)+( 0.0359P)^2^+3.3459P] where P=3D(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1345
_refine_ls_wR_factor_obs         0.0913
_reflns_number_observed          3278
_reflns_number_total             6359
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic0002566.cif
_cod_data_source_block           t
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w=3D1/[s^2^(Fo^2^)+(
0.0359P)^2^+3.3459P] where P=3D(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=3D1/[s^2^(Fo^2^)+( 0.0359P)^2^+3.3459P]
where P=3D(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4321534