Insertion of an electron-rich alkyne into a molybdenum amido bond
Katayev, Evgeny; Li, Yahong; Odom, Aaron L.; Chemical Communications  (2002) 838–; doi:10.1039/b201389d

data_7114388
_publ_section_title
;
 Insertion of an electron-rich alkyne into a molybdenum amido bond
;
_journal_issue                   8
_journal_name_full               'Chemical Communications'
_journal_page_first              838
_journal_paper_doi               10.1039/b201389d
_journal_year                    2002
_chemical_formula_sum            'C17 H32 Mo N6'
_chemical_formula_weight         416.43
_space_group_IT_number           61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.12(2)
_cell_length_b                   15.30(3)
_cell_length_c                   17.118(13)
_cell_measurement_temperature    293(2)
_cell_volume                     3960(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker CCD'
_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  0.2544
_diffrn_reflns_av_sigmaI/netI    0.1314
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16751
_diffrn_reflns_theta_full        23.32
_diffrn_reflns_theta_max         23.32
_diffrn_reflns_theta_min         2.24
_exptl_absorpt_coefficient_mu    0.674
_exptl_absorpt_correction_T_max  0.3652
_exptl_absorpt_correction_T_min  0.1442
_exptl_absorpt_correction_type   emperical
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelpiped
_exptl_crystal_F_000             1744
_refine_diff_density_max         1.161
_refine_diff_density_min         -1.062
_refine_diff_density_rms         0.138
_refine_ls_extinction_coef       0.00000(13)
_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   1.007
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     222
_refine_ls_number_reflns         2853
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.1194
_refine_ls_R_factor_gt           0.0599
_refine_ls_shift/su_max          0.631
_refine_ls_shift/su_mean         0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0564P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1202
_refine_ls_wR_factor_ref         0.1419
_reflns_number_gt                1628
_reflns_number_total             2853
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b201389d.txt
_cod_data_source_block           Mo(NMe2)2(NHMe2)(dpma)
_cod_original_cell_volume        3958(10)
_cod_database_code               7114388