Crystal structure of nitridobis(trimethylsilanolato)[1,1,1-trimethyl-<i>N</i>-(trimethylsilyl)silanaminato]molybdenum(VI)
Geng, Caiwei; Hao, Xiang; Jiao, Peng; Acta Crystallographica Section E 71 (2015) 1497–1500; doi:10.1107/S2056989015021192

data_2241316
_publ_section_title
;
 Crystal structure of
 nitridobis(trimethylsilanolato)[1,1,1-trimethyl-<i>N</i>-(trimethylsilyl)silanaminato]molybdenum(VI)
;
_journal_coeditor_code           XU5878
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1497
_journal_page_last               1500
_journal_paper_doi               10.1107/S2056989015021192
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Mo (C6 H18 N Si2) (C3 H9 O Si)2 N]'
_chemical_formula_moiety         'C12 H36 Mo N2 O2 Si4'
_chemical_formula_sum            'C12 H36 Mo N2 O2 Si4'
_chemical_formula_weight         448.73
_chemical_name_systematic
Nitridobis(trimethylsilanolato)[1,1,1-trimethyl-<i>N</i>-(trimethylsilyl)silanaminato]molybdenum(VI)
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.685(2)
_cell_length_b                   18.236(4)
_cell_length_c                   13.228(3)
_cell_measurement_reflns_used    8012
_cell_measurement_temperature    248(2)
_cell_measurement_theta_max      27.44
_cell_measurement_theta_min      2.45
_cell_volume                     2577.5(9)
_computing_cell_refinement
;
CrystalClear (Rigaku, 2008)
;
_computing_data_collection
;
CrystalClear (Rigaku, 2008)
;
_computing_data_reduction
;
CrystalClear (Rigaku, 2008)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>CIFTAB</i> (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS2013 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      248(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Rigaku Saturn724+ CCD'
_diffrn_measurement_method       '\w scans at fixed \c = 45\%'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9635
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.443
_diffrn_reflns_theta_min         3.317
_exptl_absorpt_coefficient_mu    0.699
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.417
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrystalClear; Rigaku, 2008)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.156
_exptl_crystal_description       block
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.450
_exptl_crystal_size_min          0.420
_refine_diff_density_max         0.723
_refine_diff_density_min         -0.734
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.188
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     106
_refine_ls_number_reflns         2995
_refine_ls_number_restraints     51
_refine_ls_restrained_S_all      1.246
_refine_ls_R_factor_all          0.0727
_refine_ls_R_factor_gt           0.0679
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0923P)^2^+2.6590P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1914
_refine_ls_wR_factor_ref         0.1952
_reflns_number_gt                2801
_reflns_number_total             2995
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            xu5878sup1.cif
_cod_data_source_block           I
_cod_database_code               2241316
_shelx_estimated_absorpt_t_min   0.721
_shelx_estimated_absorpt_t_max   0.758
_shelx_hkl_checksum              4130
_shelx_res_checksum              20152
_cod_database_fobs_code 2241316