<i>trans</i>-Bis[1,2-bis(dimethylphosphino)ethane]bromidonitrosyltungsten(0)
Avramović, Nataša; Blacque, Olivier; Berke, Heinz; Acta Crystallographica Section E 64 (2008) m242–m242; doi:10.1107/S1600536807067189

data_2217382
_publ_section_title
;
 <i>trans</i>-Bis[1,2-bis(dimethylphosphino)ethane]bromidonitrosyltungsten(0)
;
_journal_coeditor_code           YA2063
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m242
_journal_page_last               m242
_journal_paper_doi               10.1107/S1600536807067189
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[W Br (N O) (C6 H16 P2)2]'
_chemical_formula_moiety         'C12 H32 Br N O P4 W'
_chemical_formula_sum            'C12 H32 Br N O P4 W'
_chemical_formula_weight         594.01
_chemical_name_systematic
;
<i>trans</i>-Bis[1,2-bis(dimethylphosphino)ethane]bromidonitrosyltungsten(0)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 130.639(14)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.8909(14)
_cell_length_b                   12.5386(16)
_cell_length_c                   12.823(2)
_cell_measurement_reflns_used    7998
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      30.3
_cell_measurement_theta_min      3.1
_cell_volume                     1084.7(4)
_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) and 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 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       '\f rotation scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.076
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            19322
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         3.4
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         201
_exptl_absorpt_coefficient_mu    7.46
_exptl_absorpt_correction_T_max  0.213
_exptl_absorpt_correction_T_min  0.086
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(Coppens <i>et al.</i>,  1965)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.819
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.28
_refine_diff_density_max         2.37
_refine_diff_density_min         -1.59
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.922
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     133
_refine_ls_number_reflns         1901
_refine_ls_number_restraints     45
_refine_ls_restrained_S_all      0.912
_refine_ls_R_factor_all          0.046
_refine_ls_R_factor_gt           0.034
_refine_ls_shift/su_max_lt       0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0711P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.086
_refine_ls_wR_factor_ref         0.089
_reflns_number_gt                1415
_reflns_number_total             1901
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ya2063.cif
_cod_data_source_block           I
_cod_original_cell_volume        1084.8(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2217382
_cod_database_fobs_code          2217382