Neutral and reduced Roussin's red salt ester [Fe2(μ-RS)2(NO)4] (R = n-Pr, t-Bu, 6-methyl-2-pyridyl and 4,6-dimethyl-2-pyrimidyl): synthesis, X-ray crystal structures, spectroscopic, electrochemical and density functional theoretical investigations
Wang, Rongming; Camacho-Fernandez, Miguel A.; Xu, Wei; Zhang, Jian; Li, Lijuan; Dalton Transactions  (2009) 777–786; doi:10.1039/b810230a

data_7000408
_publ_section_title
;
 Neutral and reduced Roussin's red salt ester [Fe2(\m-RS)2(NO)4] (R =
 n-Pr, t-Bu, 6-methyl-2-pyridyl and 4,6-dimethyl-2-pyrimidyl):
 synthesis, X-ray crystal structures, spectroscopic, electrochemical
 and density functional theoretical investigations
;
_journal_issue                   5
_journal_name_full               'Dalton Transactions'
_journal_page_first              777
_journal_page_last               786
_journal_paper_doi               10.1039/b810230a
_journal_year                    2009
_chemical_formula_sum            'C6 H14 Fe2 N4 O4 S2'
_chemical_formula_weight         382.05
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                77.803(7)
_cell_angle_beta                 80.488(7)
_cell_angle_gamma                79.337(7)
_cell_formula_units_Z            1
_cell_length_a                   5.0016(5)
_cell_length_b                   7.9562(9)
_cell_length_c                   9.4709(9)
_cell_measurement_reflns_used    78
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      25.19
_cell_measurement_theta_min      2.22
_cell_volume                     358.88(7)
_computing_cell_refinement       'Siemens SMART & SAINT'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens XPREP'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Siemens SHELXTL'
_computing_structure_solution    'Siemens SHELXTL'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0844
_diffrn_reflns_av_sigmaI/netI    0.0972
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2615
_diffrn_reflns_theta_full        25.19
_diffrn_reflns_theta_max         25.19
_diffrn_reflns_theta_min         2.22
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.321
_exptl_absorpt_correction_T_max  .831
_exptl_absorpt_correction_T_min  .652
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.768
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             194
_exptl_crystal_size_max          .18
_exptl_crystal_size_mid          .14
_exptl_crystal_size_min          .08
_refine_diff_density_max         1.111
_refine_diff_density_min         -0.591
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.943
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     82
_refine_ls_number_reflns         1263
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.943
_refine_ls_R_factor_gt           0.0513
_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^)+(0.0641P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1233
_refine_ls_wR_factor_ref         0.1288
_reflns_number_gt                942
_reflns_number_total             1263
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b810230a.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_sg_symbol_H-M      P-1
_cod_database_code               7000408
_refine_ls_r_factor_ref          0.0677