μ-1,2-Bis(diethylphosphino)ethane-κ^2^<i>P</i>:<i>P</i>'-bis{[1,2-bis(diethylphosphino)ethane-κ^2^<i>P</i>,<i>P</i>']trichloridonitrosyltungsten(II)}
Avramović, Nataša; Blacque, Olivier; Schmalle, Helmut W.; Berke, Heinz; Acta Crystallographica Section E 64 (2008) m367–m368; doi:10.1107/S1600536808001141

data_2217669
_publ_section_title
\m-1,2-Bis(diethylphosphino)ethane-\k^2^<i>P</i>:<i>P</i>'-bis{[1,2-bis(diethylphosphino)ethane-\k^2^<i>P</i>,<i>P</i>']trichloridonitrosyltungsten(II)}
_journal_coeditor_code           SU2041
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m367
_journal_page_last               m368
_journal_paper_doi               10.1107/S1600536808001141
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[W2 Cl6 (N O)2 (C10 H22 P2)3]'
_chemical_formula_moiety         'C30 H72 Cl6 N2 O2 P6 W2'
_chemical_formula_sum            'C30 H72 Cl6 N2 O2 P6 W2'
_chemical_formula_weight         1259.10
_chemical_name_systematic
\m-1,2-Bis(diethylphosphino)ethane-\k^2^P:P'-bis{[1,2-bis(diethylphosphino)ethane-\k^2^P,P']trichloridonitrosyltungsten(II)}
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.6406(14)
_cell_length_b                   17.6485(14)
_cell_length_c                   20.5243(17)
_cell_measurement_reflns_used    7997
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      30.4
_cell_measurement_theta_min      2.80
_cell_volume                     4578.7(7)
_computing_cell_refinement       'IPDS Software (Stoe & Cie, 1999)'
_computing_data_collection       'IPDS Software (Stoe & Cie, 1999)'
_computing_data_reduction        'XRED (Stoe & Cie, 1999)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material
;
WinGX (Farrugia, 1999), SHELXL97 (Sheldrick, 2008) and PLATON
(Spek, 2003)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      183(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       '\f oscillation scan'
_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  0.0785
_diffrn_reflns_av_sigmaI/netI    0.0372
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            52250
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.81
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    5.610
_exptl_absorpt_correction_T_max  0.4990
_exptl_absorpt_correction_T_min  0.3289
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(Coppens <i>et al.</i>,  1965)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.827
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2488
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.044
_refine_diff_density_min         -1.272
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.845
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     224
_refine_ls_number_reflns         3982
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.845
_refine_ls_R_factor_all          0.0308
_refine_ls_R_factor_gt           0.0235
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s\^2\^(Fo\^2\^)+(0.0357P)\^2\^] where P=(Fo\^2\^+2Fc\^2\^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0556
_refine_ls_wR_factor_ref         0.0562
_reflns_number_gt                3026
_reflns_number_total             3982
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su2041.cif
_cod_data_source_block           I
_cod_database_code               2217669
_cod_database_fobs_code          2217669