Efficient epoxidation of propene using molecular catalysts
Markovits, Iulius I. E.; Anthofer, Michael H.; Kolding, Helene; Cokoja, Mirza; Pöthig, Alexander; Raba, Andreas; Herrmann, Wolfgang A.; Fehrmann, Rasmus; Kühn, Fritz E.; Catal. Sci. Technol. 4 (2014) 3845–; doi:10.1039/C4CY01066C

data_1517513
_publ_section_title
;
 Efficient epoxidation of propene using molecular catalysts
;
_journal_issue                   11
_journal_name_full               'Catal. Sci. Technol.'
_journal_page_first              3845
_journal_paper_doi               10.1039/C4CY01066C
_journal_volume                  4
_journal_year                    2014
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C13 H11 N4, F6 P'
_chemical_formula_sum            'C13 H11 F6 N4 P'
_chemical_formula_weight         368.23
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 102.836(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.2172(2)
_cell_length_b                   16.4455(5)
_cell_length_c                   7.0797(2)
_cell_measurement_reflns_used    9916
_cell_measurement_temperature    123
_cell_measurement_theta_max      25.3348
_cell_measurement_theta_min      2.9510
_cell_volume                     705.77(4)
_computing_cell_refinement       'SAINT (Bruker, 2008b)'
_computing_data_collection       'APEX II Control Software (Bruker, 2008a)'
_computing_data_reduction        'SAINT (Bruker, 2008b)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2004)'
_computing_structure_refinement
'SHELXL97 (Sheldrick, 1997), 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 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0527
_diffrn_reflns_av_sigmaI/netI    0.0162
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            21380
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.37
_diffrn_reflns_theta_max         25.37
_diffrn_reflns_theta_min         2.95
_exptl_absorpt_coefficient_mu    0.270
_exptl_absorpt_correction_T_max  0.921
_exptl_absorpt_correction_T_min  0.872
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker, 2008b'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.733
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             372
_exptl_crystal_size_max          0.520
_exptl_crystal_size_mid          0.470
_exptl_crystal_size_min          0.310
_refine_diff_density_max         0.218
_refine_diff_density_min         -0.230
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       0.063(9)
_refine_ls_extinction_expression FC^*^=KFC[1+0.001XFC^2^\L^3^/SIN(2\Q)]^-1/4^
_refine_ls_extinction_method     shelxl
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     116
_refine_ls_number_reflns         1334
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0282
_refine_ls_R_factor_gt           0.0279
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0270P)^2^+0.3497P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0681
_refine_ls_wR_factor_ref         0.0683
_reflns_number_gt                1315
_reflns_number_total             1334
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c4cy01066c2.cif
_cod_data_source_block           compound_a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 1517513.cif.
;
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               1517513