A new stable organic metal based on the BEDO-TTF donor and the doubly charged nitroprusside anion, (BEDO-TTF)4[Fe(CN)5NO]
Zorina, Leokadiya V.; Khasanov, Salavat S.; Shibaeva, Rimma P.; Gener, Marc; Rousseau, Roger; Canadell, Enric; Kushch, Lyudmila A.; Yagubskii, Eduard B.; Drozdova, Olga O.; Yakushi, Kyuya; Journal of Materials Chemistry 10 (2000) 2017–; doi:10.1039/b003433i

data_7203986
_publ_section_title
;
 A new stable organic metal based on the BEDO-TTF donor and the doubly
 charged nitroprusside anion, (BEDO-TTF)4[Fe(CN)5NO]
;
_journal_issue                   9
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              2017
_journal_paper_doi               10.1039/b003433i
_journal_volume                  10
_journal_year                    2000
_chemical_formula_sum            'C16.875 H12 Fe0.375 N2.25 O6.375 S6'
_chemical_formula_weight         561.59
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                97.020(10)
_cell_angle_beta                 93.230(10)
_cell_angle_gamma                96.040(10)
_cell_formula_units_Z            2
_cell_length_a                   4.0251(3)
_cell_length_b                   15.266(2)
_cell_length_c                   19.259(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1165.1(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.664
_diffrn_measured_fraction_theta_max 0.664
_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  0.0123
_diffrn_reflns_av_sigmaI/netI    0.0213
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            3143
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.14
_exptl_absorpt_coefficient_mu    0.850
_exptl_crystal_density_diffrn    1.601
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             572
_refine_diff_density_max         0.920
_refine_diff_density_min         -0.479
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     302
_refine_ls_number_reflns         2735
_refine_ls_number_restraints     38
_refine_ls_restrained_S_all      1.146
_refine_ls_R_factor_all          0.0753
_refine_ls_R_factor_gt           0.0707
_refine_ls_shift/su_max          2.220
_refine_ls_shift/su_mean         0.056
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1919P)^2^+1.8526P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2303
_refine_ls_wR_factor_ref         0.2383
_reflns_number_gt                2514
_reflns_number_total             2735
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b003433i.txt
_cod_data_source_block           (BEDO-TTF)4[Fe(CN)5NO]
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1919P)^2^+1.8526P] 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^)+(0.1919P)^2^+1.8526P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7203986