Hexacarbonylcyclopentadienyl-bis-μ-diphenylphosphanido-manganesetungsten, [MnW(C~12~H~10~P)~2~(C~5~H~5~)(CO)~6~]
Flörke, Ulrich; Haupt, Hans-Jürgen; Acta Crystallographica Section C 50 (1994) 874–876; doi:10.1107/S0108270193013526

data_2009800
_publ_section_title
;
 Hexacarbonylcyclopentadienyl-bis-\m-diphenylphosphanido-manganesetungsten,
 [MnW(C~12~H~10~P)~2~(C~5~H~5~)(CO)~6~]
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              874
_journal_page_last               876
_journal_paper_doi               10.1107/S0108270193013526
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C35 H25 Mn O6 P2 W'
_chemical_formula_sum            'C35 H25 Mn O6 P2 W'
_chemical_formula_weight         842.28
_chemical_name_systematic
;
 hexacarbonyl-1\k^4^C,2\k^2^C-\h^5^-cyclopentadienyl-2\kC-bis-\m-
diphenylphosphanido-1\k^2^P:2\k^2^P-manganesetungsten
;
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   18.6720(10)
_cell_length_b                   18.6720(10)
_cell_length_c                   40.104(7)
_cell_measurement_reflns_used    37
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      6
_cell_volume                     13982(3)
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXTL-Plus (Sheldrick, 1991)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens R3m/V'
_diffrn_measurement_method       \w-2\q
_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  0.0585
_diffrn_reflns_av_sigmaI/netI    0.1468
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8588
_diffrn_reflns_theta_max         27.57
_diffrn_reflns_theta_min         2.41
_diffrn_standards_decay_%        5
_diffrn_standards_interval_count 400
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.782
_exptl_absorpt_correction_T_max  0.506
_exptl_absorpt_correction_T_min  0.423
_exptl_absorpt_correction_type   'empirical via \y-scans'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.601
_exptl_crystal_description       prism
_exptl_crystal_F_000             6592
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.242
_refine_diff_density_min         -0.714
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.066
_refine_ls_goodness_of_fit_obs   1.176
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         8092
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_restrained_S_obs      1.176
_refine_ls_R_factor_all          0.1759
_refine_ls_R_factor_obs          0.0684
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;calc w = 1/[\s^2^(F~o~^2^) + (0.0758P)^2^ + 15.6463P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.1939
_refine_ls_wR_factor_obs         0.1447
_reflns_number_observed          3902
_reflns_number_total             8099
_reflns_observed_criterion       >2\s(I)
_cod_data_source_file            na1073.cif
_cod_data_source_block           I
_cod_original_cell_volume        13982.(3)
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               2009800