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_1542579
_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           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                90
_cell_angle_beta                 104.266(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.2471(4)
_cell_length_b                   31.8822(18)
_cell_length_c                   6.7406(3)
_cell_measurement_reflns_used    4198
_cell_measurement_temperature    123
_cell_measurement_theta_max      25.8783
_cell_measurement_theta_min      2.5554
_cell_volume                     1509.41(14)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       ' \k-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker APEX-II CCD '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0595
_diffrn_reflns_av_sigmaI/netI    0.0367
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            26694
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         2.56
_exptl_absorpt_coefficient_mu    0.912
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6928
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker, 2008b'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.779
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.248
_exptl_crystal_size_mid          0.231
_exptl_crystal_size_min          0.214
_refine_diff_density_max         0.432
_refine_diff_density_min         -0.672
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         2974
_refine_ls_number_restraints     109
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0328
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'W=1/[\S^2^(FO^2^)+(0.0303P)^2^+0.7860P] WHERE P=(FO^2^+2FC^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0681
_refine_ls_wR_factor_ref         0.0739
_reflns_number_gt                2274
_reflns_number_total             2974
_reflns_threshold_expression     i>2\s(i)
_cod_data_source_file            c5cy02220g2.cif
_cod_data_source_block           reiro18_0ma
_cod_depositor_comments
'Adding full bibliography for 1542578--1542581.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1542579