1,3-Bis(diphenylphosphino)propane-2κ^2^<i>P</i>,<i>P</i>'-{μ-2-[bis(2-mercaptoethyl)amino]ethanesulfinato(3‒)-1κ^4^<i>N</i>,<i>S</i>,<i>S</i>',<i>S</i>'':2κ^2^<i>S</i>,<i>S</i>'}chloro-2κ<i>Cl</i>-dinitroso-1κ^2^<i>N</i>-iron(II)nickel(II) acetonitrile hemisolvate
Duff, S. E.; Hitchcock, P. B.; Davies, S. C.; Barclay, J. E.; Evans, D. J.; Acta Crystallographica Section E 61 (2005) m1313–m1315; doi:10.1107/S1600536805018027

data_2206192
_publ_section_title
;1,3-Bis(diphenylphosphino)propane-2\k^2^<i>P</i>,<i>P</i>'-{\m-2-[bis(2-mercaptoethyl)amino]ethanesulfinato(3--)-1\k^4^<i>N</i>,<i>S</i>,<i>S</i>',<i>S</i>'':2\k^2^<i>S</i>,<i>S</i>'}chloro-2\k<i>Cl</i>-dinitroso-1\k^2^<i>N</i>-iron(II)nickel(II)
 acetonitrile hemisolvate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1313
_journal_page_last               m1315
_journal_paper_doi               10.1107/S1600536805018027
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac
'[Fe (C6 H12 N O2 S3) (NO)2 Ni Cl (C27 H26 P2)], 0.5C2 H3 N'
_chemical_formula_moiety         'C33 H38 Cl Fe N3 Ni O4 P2 S3, 0.5C2 H3 N'
_chemical_formula_sum            'C34 H39.5 Cl Fe N3.5 Ni O4 P2 S3'
_chemical_formula_weight         869.32
_chemical_name_systematic        ' ?'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 99.913(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.5125(5)
_cell_length_b                   17.8156(6)
_cell_length_c                   25.5801(8)
_cell_measurement_reflns_used    89254
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.022
_cell_measurement_theta_min      3.395
_cell_volume                     7412.8(4)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction
'HKL Denzo  (Otwinowski & Minor 1997)and Scalepack'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f or \w?'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1549
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            52202
_diffrn_reflns_theta_full        26.04
_diffrn_reflns_theta_max         26.04
_diffrn_reflns_theta_min         3.4
_exptl_absorpt_coefficient_mu    1.27
_exptl_absorpt_correction_T_max  0.975
_exptl_absorpt_correction_T_min  0.864
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3592
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.627
_refine_diff_density_min         -0.792
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     477
_refine_ls_number_reflns         14540
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.2251
_refine_ls_R_factor_gt           0.1079
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0679P)^2^+96.5506P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2066
_refine_ls_wR_factor_ref         0.2559
_reflns_number_gt                7005
_reflns_number_total             14540
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6219.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2206192
_cod_database_fobs_code          2206192