A Pseudo-Jahn-Teller Distortion in an Mo2(μ2-O)2 Ring Having the Shortest MoIV-MoIV Double Bond
F. Albert Cotton; Lee M. Daniels; Carlos A. Murillo; J. Garrett Slaton; Journal of the American Chemical Society 124 (2002) 2878–2879; doi:10.1021/ja025713r

data_4114705
_publ_contact_author_address
;  Laboratory for Molecular Structure and Bonding
   Dept. of Chemistry
   Texas A&M University, P.O. Box 30012
   College Station, TX 77842-3012, USA
;
_publ_contact_author_email       cotton@tamu.edu
_publ_contact_author_fax         '(979) 845 9351'
_publ_contact_author_name        'F. A. Cotton'
_publ_contact_author_phone       '(979) 845 4432'
_publ_section_title
;
 A Pseudo-Jahn-Teller Distortion in an Mo2(\m2-O)2 Ring Having the
 Shortest MoIV-MoIV Double Bond
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2878
_journal_page_last               2879
_journal_paper_doi               10.1021/ja025713r
_journal_volume                  124
_journal_year                    2002
_chemical_formula_moiety         'C38 H44 Mo2 N4 O6, 1.93 C H Cl3'
_chemical_formula_sum            'C39.93 H45.93 Cl5.8 Mo2 N4 O6'
_chemical_formula_weight         1075.24
_chemical_name_common
;
bis-acetato-bis-xylylformamidinato-bis-
oxodimolybdenum(IV) chloroform 
solvate
;
_chemical_name_systematic
;
 trans-di-\h^2^-acetato-di-\m~2~-oxobis
(\m~2~-N,N'-di-(2,6-xylylformamidinato)
dimolybdenum(IV) chloroform solvate'
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(2)
_cell_angle_beta                 110.2450(10)
_cell_angle_gamma                90.000(2)
_cell_formula_units_Z            4
_cell_length_a                   16.8232(14)
_cell_length_b                   14.5170(12)
_cell_length_c                   20.3207(17)
_cell_measurement_reflns_used    6668
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      27.5175
_cell_measurement_theta_min      2.395
_cell_volume                     4656.2(7)
_computing_cell_refinement       'SAINT (Bruker AXS, 2001)'
_computing_data_collection       'SMART (Bruker AXS, 2001)'
_computing_data_reduction        'SAINT (Bruker AXS, 2001)'
_computing_molecular_graphics    'SHELXTL (Bruker AXS, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0250
_diffrn_reflns_av_sigmaI/netI    0.0314
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            14716
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         1.91
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.918
_exptl_absorpt_correction_T_max  0.9207
_exptl_absorpt_correction_T_min  0.6927
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_description       block
_exptl_crystal_F_000             2176
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.090
_refine_diff_density_max         1.668
_refine_diff_density_min         -0.998
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       noref
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         5335
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0458
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0550P)^2^+21.7086P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1160
_refine_ls_wR_factor_ref         0.1271
_reflns_number_gt                4097
_reflns_number_total             5335
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ja025713r_s1_3.cif
_cod_data_source_block           1b
_cod_original_formula_sum        'C39.93 H45.93 Cl5.80 Mo2 N4 O6'
_cod_database_code               4114705