Synthesis, structure and hapticity interconversion reactions of pentahapto-bonded cyclooctadienyl complexes of molybdenumElectronic supplementary information (ESI) available: 1H and 13C NMR data for [Mo(CO)2(L')(L2)(η3-C8H11) 8a, 9a 11a, 12a, 3b, 8b, 9b, 10b, 11b, 12b. See http://www.rsc.org/suppdata/dt/b2/b209975f/
Spencer, Dale M.; Beddoes, Roy L.; Helliwell, Madeleine; Whiteley, Mark W.; Dalton Transactions  (2003) 638–; doi:10.1039/b209975f

data_7012316
_publ_section_title
;
 Synthesis, structure and hapticity interconversion reactions of
 pentahapto-bonded cyclooctadienyl complexes of molybdenumElectronic
 supplementary information (ESI) available: 1H and 13C NMR data for
 [Mo(CO)2(L')(L2)(\h3-C8H11) 8a, 9a 11a, 12a, 3b, 8b, 9b, 10b, 11b,
 12b. See http://www.rsc.org/suppdata/dt/b2/b209975f/
;
_journal_issue                   4
_journal_name_full               'Dalton Transactions'
_journal_page_first              638
_journal_paper_doi               10.1039/b209975f
_journal_year                    2003
_chemical_formula_sum            'C24 H38 B F4 Mo N3 O'
_chemical_formula_weight         567.32
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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_date             1996-11-11
_audit_creation_method           'by teXsan v1.7'
_audit_update_record
;
?
;
_cell_angle_alpha                90.00
_cell_angle_beta                 94.126(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.396(2)
_cell_length_b                   13.653(19)
_cell_length_c                   15.810(2)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    295.2
_cell_measurement_theta_max      12.3
_cell_measurement_theta_min      10.2
_cell_volume                     2884(4)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan (MSC, 1995)'
_computing_publication_material  'teXsan (MSC, 1995)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
;
DIRDIF92 PATTY (Beurskens, 1992)
;
_diffrn_ambient_temperature      295.2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'Rigaku AFC5R'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      -0.01955
_diffrn_orient_matrix_UB_12      -0.02095
_diffrn_orient_matrix_UB_13      -0.05951
_diffrn_orient_matrix_UB_21      0.06867
_diffrn_orient_matrix_UB_22      0.01633
_diffrn_orient_matrix_UB_23      -0.01663
_diffrn_orient_matrix_UB_31      0.02242
_diffrn_orient_matrix_UB_32      -0.06826
_diffrn_orient_matrix_UB_33      0.01426
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0183
_diffrn_reflns_av_sigmaI/netI    0.0442
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5342
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        25.07
_diffrn_reflns_theta_max         25.07
_diffrn_reflns_theta_min         1.93
_diffrn_standards_decay_%        -3.04
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.500
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.952
_exptl_absorpt_correction_type
;
\y scans (North,Phillips & Matthews, 1968)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.872
_refine_diff_density_min         -0.841
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         5111
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0861
_refine_ls_R_factor_gt           0.0566
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0960P)^2^+2.4970P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1497
_refine_ls_wR_factor_ref         0.1681
_reflns_number_gt                3774
_reflns_number_total             5111
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b209975f.txt
_cod_data_source_block           Complex_6b
_cod_original_sg_symbol_H-M      'P 21/n     '
_cod_database_code               7012316