Dioxomolybdenum(VI) and dioxotungsten(VI) complexes supported by an amido ligand.
Lyashenko, Ganna; Jancik, Vojtech; Pal, Aritra; Herbst-Irmer, Regine; Mösch-Zanetti, Nadia C; Dalton transactions (Cambridge, England : 2003)  (2006) 1294–1301; doi:10.1039/b514873a

data_7006862
_publ_section_title
;
 Dioxomolybdenum(VI) and dioxotungsten(VI) complexes supported by an
 amido ligand.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1294
_journal_page_last               1301
_journal_paper_doi               10.1039/b514873a
_journal_year                    2006
_chemical_formula_sum            'C29 H40 Cl Mo N3 S Si'
_chemical_formula_weight         622.18
_chemical_name_systematic
;
?
;
_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                 101.65(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.982(2)
_cell_length_b                   20.696(3)
_cell_length_c                   16.862(3)
_cell_measurement_reflns_used    8369
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      59.006
_cell_measurement_theta_min      2.135
_cell_volume                     3069.9(10)
_computing_cell_refinement       'Siemens SAINT (V. 7.01A, Siemens 2003)'
_computing_data_collection       'Proteum(Version 1.40, Bruker 2002)'
_computing_data_reduction        'Siemens SAINT (V. 7.01A, Siemens 2003)'
_computing_molecular_graphics    'Bruker AXS SHELXTL (V. 6.12)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.602
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker three circle diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'mirror system'
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_av_sigmaI/netI    0.0280
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            27816
_diffrn_reflns_theta_full        59.05
_diffrn_reflns_theta_max         59.05
_diffrn_reflns_theta_min         3.42
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.464
_exptl_absorpt_correction_T_max  0.6111
_exptl_absorpt_correction_T_min  0.4079
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.494
_refine_diff_density_min         -0.823
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       0.00115(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         4397
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0280
_refine_ls_R_factor_gt           0.0276
_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^)+(0.0338P)^2^+3.2032P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0729
_refine_ls_wR_factor_ref         0.0733
_reflns_number_gt                4330
_reflns_number_total             4397
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b514873a.txt
_cod_data_source_block           compound3
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7006862