Bis[1,2-bis(dimethylphosphino)ethane]dichloridonitrosyltungsten(0) chloride
Avramović, Nataša; Blacque, Olivier; Schmalle, Helmut W.; Berke, Heinz; Acta Crystallographica Section E 64 (2008) m245–m245; doi:10.1107/S1600536807067128

data_2217333
_publ_section_title
;
 Bis[1,2-bis(dimethylphosphino)ethane]dichloridonitrosyltungsten(0)
 chloride
;
_journal_coeditor_code           SU2037
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m245
_journal_page_last               m245
_journal_paper_doi               10.1107/S1600536807067128
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[W Cl2 (N O) (C6 H16 P2)2] Cl'
_chemical_formula_moiety         'C12 H32 Cl2 N O P4 W +, Cl -'
_chemical_formula_sum            'C12 H32 Cl3 N O P4 W'
_chemical_formula_weight         620.46
_chemical_name_systematic
;
Bis[1,2-bis(dimethylphosphino)ethane]dichloridonitrosyltungsten(0) chloride
;
_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_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.190(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.0929(7)
_cell_length_b                   26.118(2)
_cell_length_c                   10.5703(10)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      2.35
_cell_volume                     2228.3(3)
_computing_cell_refinement       'IPDS Software (Stoe & Cie, 1999)'
_computing_data_collection       'IPDS Software (Stoe & Cie, 1999)'
_computing_data_reduction        'XRED in IPDS Software (Stoe & Cie, 1999)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      183(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0351
_diffrn_reflns_av_sigmaI/netI    0.0401
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7761
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.48
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.831
_exptl_absorpt_correction_T_max  0.7233
_exptl_absorpt_correction_T_min  0.4095
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(Coppens <i>et al.</i>,  1965)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.850
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.828
_refine_diff_density_min         -1.279
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3937
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.975
_refine_ls_R_factor_all          0.0317
_refine_ls_R_factor_gt           0.0249
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0359P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0581
_refine_ls_wR_factor_ref         0.0597
_reflns_number_gt                3353
_reflns_number_total             3937
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su2037.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2217333
_cod_database_fobs_code          2217333