Mechanism of MTO-Catalyzed Deoxydehydration of Diols to Alkenes Using Sacrificial Alcohols
Liu, Shuo; Senocak, Aysegul; Smeltz, Jessica L.; Yang, Linan; Wegenhart, Benjamin; Yi, Jing; Kenttämaa, Hilkka I.; Ison, Elon A.; Abu-Omar, Mahdi M.; Organometallics 32 (2013) 3210–; doi:10.1021/om400127z

data_4089428
_publ_section_title
;
 Mechanism of MTO-Catalyzed Deoxydehydration of Diols to Alkenes Using
 Sacrificial Alcohols
;
_journal_issue                   11
_journal_name_full               Organometallics
_journal_page_first              3210
_journal_paper_doi               10.1021/om400127z
_journal_volume                  32
_journal_year                    2013
_chemical_formula_sum            'C37 H69 O2 P2 Re'
_chemical_formula_weight         794.06
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                97.101(3)
_cell_angle_beta                 101.746(3)
_cell_angle_gamma                94.964(4)
_cell_formula_units_Z            2
_cell_length_a                   9.6838(8)
_cell_length_b                   10.2736(9)
_cell_length_c                   18.7140(14)
_cell_measurement_reflns_used    9951
_cell_measurement_temperature    110
_cell_measurement_theta_max      42.57
_cell_measurement_theta_min      3.05
_cell_volume                     1796.8(3)
_computing_cell_refinement       SAINT
_computing_data_collection       Apex2
_computing_data_reduction        SAINT
_computing_molecular_graphics    NRCVAX
_computing_publication_material  cif2tables.py
_computing_structure_refinement  XL
_computing_structure_solution    XS
_diffrn_ambient_temperature      110
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.877
_diffrn_measurement_device_type  'Bruker-Nonius Kappa Axis X8 Apex2'
_diffrn_measurement_method       'omega and phi 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  0.0305
_diffrn_reflns_av_sigmaI/netI    0.0275
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            186918
_diffrn_reflns_theta_full        39.06
_diffrn_reflns_theta_max         42.81
_diffrn_reflns_theta_min         2.16
_exptl_absorpt_coefficient_mu    3.501
_exptl_absorpt_correction_T_max  0.5667
_exptl_absorpt_correction_T_min  0.4871
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         2.788
_refine_diff_density_min         -1.912
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     408
_refine_ls_number_reflns         23096
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.154
_refine_ls_R_factor_all          0.0321
_refine_ls_R_factor_gt           0.0273
_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^)+(0.0159P)^2^+1.0039P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0480
_refine_ls_wR_factor_ref         0.0488
_reflns_number_gt                21061
_reflns_number_total             23096
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om400127z_si_002.cif
_cod_data_source_block           x11065
_cod_database_code               4089428