Binding and Activation of Aromatic Molecules by a Molybdenum π-Base
Scott H. Meiere; Joseph M. Keane; T. Brent Gunnoe; Michal Sabat; W. Dean Harman; Journal of the American Chemical Society 125 (2003) 2024–2025; doi:10.1021/ja021057j

data_4113470
_publ_section_title
;
 Binding and Activation of Aromatic Molecules by a Molybdenum \p-Base
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2024
_journal_page_last               2025
_journal_paper_doi               10.1021/ja021057j
_journal_volume                  125
_journal_year                    2003
_chemical_formula_sum            'C23 H24 B Mo N9 O'
_chemical_formula_weight         549.26
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.5290(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.5704(6)
_cell_length_b                   12.9054(6)
_cell_length_c                   15.1635(7)
_cell_measurement_reflns_used    6821
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      29.536
_cell_measurement_theta_min      2.334
_cell_volume                     2318.40(19)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0718
_diffrn_reflns_av_sigmaI/netI    0.0730
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            31547
_diffrn_reflns_theta_full        32.55
_diffrn_reflns_theta_max         32.55
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    0.603
_exptl_absorpt_correction_T_max  0.695434
_exptl_absorpt_correction_T_min  0.647840
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_description       block
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.055
_refine_diff_density_min         -0.780
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     412
_refine_ls_number_reflns         8409
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0936
_refine_ls_R_factor_gt           0.0558
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0543P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1076
_refine_ls_wR_factor_ref         0.1200
_reflns_number_gt                5721
_reflns_number_total             8409
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja021057j_2.cif
_cod_data_source_block           C23H24BN9OMo
_cod_original_formula_sum        'C23 H24 B N9 O Mo'
_cod_database_code               4113470