Kinetic studies of fluorinated aryl molybdenum(ii) tricarbonyl precursors in epoxidation catalysis
Reich, Robert M.; Kaposi, Marlene; Pöthig, Alexander; Kühn, Fritz E.; Catal. Sci. Technol. 6 (2016) 4970–; doi:10.1039/C5CY02220G

data_1542578
_publ_section_title
;
 Kinetic studies of fluorinated aryl molybdenum(ii) tricarbonyl precursors
 in epoxidation catalysis
;
_journal_issue                   13
_journal_name_full               'Catal. Sci. Technol.'
_journal_page_first              4970
_journal_paper_doi               10.1039/C5CY02220G
_journal_volume                  6
_journal_year                    2016
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C16 H11 F3 Mo O3'
_chemical_formula_sum            'C16 H11 F3 Mo O3'
_chemical_formula_weight         404.19
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2015-12-09 deposited with the CCDC.
2016-02-29 downloaded from the CCDC.
;
_cell_angle_alpha                93.275(1)
_cell_angle_beta                 97.569(1)
_cell_angle_gamma                113.744(1)
_cell_formula_units_Z            2
_cell_length_a                   7.1145(2)
_cell_length_b                   7.6417(2)
_cell_length_c                   15.3159(5)
_cell_measurement_reflns_used    9899
_cell_measurement_temperature    123
_cell_measurement_theta_max      25.3789
_cell_measurement_theta_min      2.7032
_cell_volume                     749.96(4)
_computing_cell_refinement       'SAINT (Bruker, 2012)'
_computing_data_collection       'APEX II Control Software (Bruker, 2013)'
_computing_data_reduction        'SAINT (Bruker, 2012)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2004)'
_computing_structure_refinement
'SHELXL2014 (Sheldrick, 2014), SHELXLE (Huebschle, 2011)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      123
_diffrn_detector                 ' CCD plate '
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device       ' \k-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker APEX-II CCD '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_radiation_monochromator  'MONTEL optic'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'rotating anode FR591'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0506
_diffrn_reflns_av_sigmaI/netI    0.0224
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            26413
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.70
_exptl_absorpt_coefficient_mu    0.918
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5108
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker, 2008b'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.790
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             400
_exptl_crystal_size_max          0.421
_exptl_crystal_size_mid          0.271
_exptl_crystal_size_min          0.115
_refine_diff_density_max         0.524
_refine_diff_density_min         -0.380
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         2700
_refine_ls_number_restraints     70
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0258
_refine_ls_R_factor_gt           0.0244
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'W=1/[\S^2^(FO^2^)+(0.0189P)^2^+1.2058P] WHERE P=(FO^2^+2FC^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0585
_refine_ls_wR_factor_ref         0.0594
_reflns_number_gt                2583
_reflns_number_total             2700
_reflns_threshold_expression     i>2\s(i)
_cod_data_source_file            c5cy02220g2.cif
_cod_data_source_block           reiro17_0m
_cod_depositor_comments
'Adding full bibliography for 1542578--1542581.cif.'
_cod_database_code               1542578