1,3-Bis(diphenylphosphino)propane-2κ^2^<i>P</i>,<i>P</i>'-dicarbonyl-1κ^2^<i>C</i>-chloro-2κ<i>Cl</i>-{μ-2,2',2''-nitrilotriethanethiolato(3‒)-1κ^4^<i>N</i>,<i>S</i>,<i>S</i>',<i>S</i>'':2κ^2^<i>S</i>,<i>S</i>'}iron(II)nickel(II) acetonitrile solvate
Duff, S. E.; Hitchcock, P. B.; Davies, S. C.; Barclay, J. E.; Evans, D. J.; Acta Crystallographica Section E 61 (2005) m1316–m1319; doi:10.1107/S1600536805018088

data_2206281
_publ_section_title
;1,3-Bis(diphenylphosphino)propane-2\k^2^<i>P</i>,<i>P</i>'-dicarbonyl-1\k^2^<i>C</i>-chloro-2\k<i>Cl</i>-{\m-2,2',2''-nitrilotriethanethiolato(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>'}iron(II)nickel(II)
 acetonitrile solvate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1316
_journal_page_last               m1319
_journal_paper_doi               10.1107/S1600536805018088
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac
'[Fe (C6 H12 N S3) (C O)2 Ni Cl (C27 H26 P2)], C2 H3 N'
_chemical_formula_moiety
;
 'C35 H38 Cl Fe N Ni O2 P2 S3, C2 H3 N'
;
_chemical_formula_sum            'C37 H41 Cl Fe N2 Ni O2 P2 S3'
_chemical_formula_weight         853.85
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_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      2.2
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.6025(4)
_cell_length_b                   12.4769(2)
_cell_length_c                   29.7090(6)
_cell_measurement_reflns_used    117428
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      23.817
_cell_measurement_theta_min      3.705
_cell_volume                     7636.9(2)
_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    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.939
_diffrn_measured_fraction_theta_max 0.939
_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  0.0515
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            24708
_diffrn_reflns_theta_full        23.72
_diffrn_reflns_theta_max         23.72
_diffrn_reflns_theta_min         3.76
_exptl_absorpt_coefficient_mu    1.227
_exptl_absorpt_correction_T_max  0.9788
_exptl_absorpt_correction_T_min  0.8226
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(Blessing, 1995)
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3536
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.875
_refine_diff_density_min         -0.632
_refine_ls_abs_structure_details 'Flack (1983), 4317 Friedel pairs?'
_refine_ls_abs_structure_Flack   0.604(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     884
_refine_ls_number_reflns         10246
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.066
_refine_ls_R_factor_gt           0.0522
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+30.7123P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1006
_refine_ls_wR_factor_ref         0.1069
_reflns_number_gt                8837
_reflns_number_total             10246
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sg6013.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-03-24
;
_cod_original_sg_symbol_H-M      'P c a 2(1)'
_cod_database_code               2206281
_cod_database_fobs_code          2206281