Bromido-1κ<i>Br</i>-tricarbonyl-2κ^3^<i>C</i>-(2η^5^-cyclopentadienyl)molybdenum(I)tungsten(I)(<i>W</i>—<i>Mo</i>)
Onani, Martin O.; Gertenbach, Jan-André; Bala, Muhammad D.; Acta Crystallographica Section E 64 (2008) m780–; doi:10.1107/S1600536808012828

data_2218390
_publ_section_title
Bromido-1\k<i>Br</i>-tricarbonyl-2\k^3^<i>C</i>-(2\h^5^-cyclopentadienyl)molybdenum(I)tungsten(I)(<i>W</i>---<i>Mo</i>)
_journal_coeditor_code           DN2343
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m780
_journal_paper_doi               10.1107/S1600536808012828
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[W Mo Br (C5 H5) (C O)3]'
_chemical_formula_moiety         'C8 H5 Br Mo O3 W'
_chemical_formula_sum            'C8 H5 Br Mo O3 W'
_chemical_formula_weight         508.82
_chemical_name_systematic
;
Bromido-1\kBr-tricarbonyl-2\k^3^C-(2\h^5^-
cyclopentadienyl)molybdenum(I)tungsten(I)(W---Mo)
;
_space_group_IT_number           114
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P -4 2n'
_symmetry_space_group_name_H-M   'P -4 21 c'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.9375(9)
_cell_length_b                   11.9375(9)
_cell_length_c                   15.546(2)
_cell_measurement_reflns_used    2238
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.5
_cell_measurement_theta_min      2.2
_cell_volume                     2215.4(4)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'X-SEED (Barbour 2001)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2001)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       \w
_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  0.0481
_diffrn_reflns_av_sigmaI/netI    0.0547
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13298
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         2.15
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    15.092
_exptl_absorpt_correction_T_max  0.3469
_exptl_absorpt_correction_T_min  0.2513
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.051
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1824
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.311
_refine_diff_density_min         -0.718
_refine_ls_abs_structure_details 'Flack (1983), 1118 Friedel pairs'
_refine_ls_abs_structure_Flack   0.000(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         2673
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0337
_refine_ls_R_factor_gt           0.0303
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0238P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0675
_refine_ls_wR_factor_ref         0.0685
_reflns_number_gt                2497
_reflns_number_total             2673
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn2343.cif
_cod_data_source_block           I
_cod_database_code               2218390
_cod_database_fobs_code          2218390