Decamethylferrocenium bis(2-oxo-1,3-dithiole-4,5-dithiolato-κ^2^<i>S</i>^4^,<i>S</i>^5^)nickelate(III) tetrahydrofuran solvate
Rabaça, S.; Santos, I. C.; Duarte, M. T.; Gama, V.; Acta Crystallographica Section C 62 (2006) m278–m280; doi:10.1107/S0108270106018191

data_2015432
_publ_section_title
;Decamethylferrocenium
 bis(2-oxo-1,3-dithiole-4,5-dithiolato-\k^2^<i>S</i>^4^,<i>S</i>^5^)nickelate(III)
 tetrahydrofuran solvate
;
_journal_coeditor_code           GD3016
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m278
_journal_page_last               m280
_journal_paper_doi               10.1107/S0108270106018191
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Fe (C10 H15)2] '[Ni (C3 O S4)2] , C4 H8 O''
_chemical_formula_moiety         'C20 H30 Fe + , C6 Ni O2 S8 - , C4 H8 O'
_chemical_formula_sum            'C30 H38 Fe Ni O3 S8'
_chemical_formula_weight         817.70
_chemical_name_common            '[Fe(Cp*)~2~][Ni(dmio)~2~]'
_chemical_name_systematic
;
Decamethylferrocenium
bis(2-oxo-1,3-dithiole-4,5-dithiolato-\k^2^S^4^,S^5^)nickelate(III)
tetrahydrofuran solvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.887(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.4733(17)
_cell_length_b                   11.0224(10)
_cell_length_c                   19.693(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      12
_cell_measurement_theta_min      7
_cell_volume                     3550.0(6)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf--Nonius, 1994)'
_computing_data_reduction        'PROCESS in MolEN (Fair, 1990)'
_computing_molecular_graphics
'SCHAKAL (Keller, 1989) and ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_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  0.0287
_diffrn_reflns_av_sigmaI/netI    0.0851
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            7075
_diffrn_reflns_theta_full        25.98
_diffrn_reflns_theta_max         25.98
_diffrn_reflns_theta_min         2.08
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 300
_diffrn_standards_interval_time  3600
_diffrn_standards_number         5
_exptl_absorpt_coefficient_mu    1.440
_exptl_absorpt_correction_T_max  0.940
_exptl_absorpt_correction_T_min  0.613
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.428
_refine_diff_density_min         -0.343
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     401
_refine_ls_number_reflns         6873
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.1652
_refine_ls_R_factor_gt           0.0720
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0535P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1220
_refine_ls_wR_factor_ref         0.1490
_reflns_number_gt                3359
_reflns_number_total             6873
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gd3016.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               2015432
_cod_database_fobs_code          2015432