Reactivity of Cp*Mo(NO)(CHCMe3) with Olefins and Dienes: C−H Activation Reactions of Molybdenacyclobutanes
Graham, Peter M.; Buschhaus, Miriam S. A.; Pamplin, Craig B.; Legzdins, Peter; Organometallics 27 (2008) 2840–; doi:10.1021/om800157s

data_4071416
_publ_section_title
;
 Reactivity of Cp*Mo(NO)(&#xE5FB;CHCMe3) with Olefins and Dienes:
 C&#x2212;H Activation Reactions of Molybdenacyclobutanes
;
_journal_issue                   12
_journal_name_full               Organometallics
_journal_page_first              2840
_journal_paper_doi               10.1021/om800157s
_journal_volume                  27
_journal_year                    2008
_chemical_formula_moiety         'C23 H37 Mo N O'
_chemical_formula_sum            'C23 H37 Mo N O'
_chemical_formula_weight         439.48
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_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                   8.8589(10)
_cell_length_b                   17.727(2)
_cell_length_c                   27.619(4)
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.5
_cell_measurement_theta_min      2.3
_cell_volume                     4337.3(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.931
_diffrn_measured_fraction_theta_max 0.931
_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  0.0505
_diffrn_reflns_av_sigmaI/netI    0.0888
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            7680
_diffrn_reflns_theta_full        26.53
_diffrn_reflns_theta_max         26.53
_diffrn_reflns_theta_min         2.30
_exptl_absorpt_coefficient_mu    0.616
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_correction_T_min  0.980
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1856
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.931
_refine_diff_density_min         -0.961
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         4201
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.129
_refine_ls_R_factor_all          0.1154
_refine_ls_R_factor_gt           0.0626
_refine_ls_shift/su_max          0.161
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0345P)^2^+14.1420P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1167
_refine_ls_wR_factor_ref         0.1274
_reflns_number_gt                2653
_reflns_number_total             4201
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om800157s-file006.cif
_cod_data_source_block           pl313
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        4337.3(10)
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               4071416