Syntheses, Structures, and Reactivity of a Series of (Pentamethylcyclopentadienyl)molybdenum(V) and -tungsten(V) Imido Complexes
Katrin Köhler; Herbert W. Roesky; Axel Herzog; Heinz Gornitzka; Alexander Steiner; Isabel Usón; Inorganic Chemistry 35 (1996) 1773–1777; doi:10.1021/ic950919x

data_4324051
_publ_section_title
;
 Syntheses, Structures, and Reactivity of a Series of
 (Pentamethylcyclopentadienyl)molybdenum(V) and -tungsten(V) Imido
 Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1773
_journal_page_last               1777
_journal_paper_doi               10.1021/ic950919x
_journal_volume                  35
_journal_year                    1996
_chemical_formula_sum            'C14 H24 Cl2 N W'
_chemical_formula_weight         461.09
_chemical_name_systematic
; 
 ? 
;
_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           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.29(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.171(3)
_cell_length_b                   7.615(2)
_cell_length_c                   14.758(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1704.9(7)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_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  0.0857
_diffrn_reflns_av_sigmaI/netI    0.0117
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            2130
_diffrn_reflns_theta_max         22.58
_diffrn_reflns_theta_min         3.79
_exptl_absorpt_coefficient_mu    7.074
_exptl_crystal_density_diffrn    1.796
_exptl_crystal_F_000             892
_refine_diff_density_max         3.190
_refine_diff_density_min         -2.899
_refine_diff_density_rms         0.478
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.089
_refine_ls_goodness_of_fit_obs   1.089
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         1855
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.481
_refine_ls_restrained_S_obs      1.089
_refine_ls_R_factor_all          0.1530
_refine_ls_R_factor_obs          0.0615
_refine_ls_shift/esd_max         -0.003
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1685P)^2^+2.6292P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2478
_refine_ls_wR_factor_obs         0.1841
_reflns_number_observed          1842
_reflns_number_total             1864
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic950919x_2.cif
_cod_data_source_block           r01
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1685P)^2^+2.6292P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1685P)^2^+2.6292P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               4324051