Highly efficient epoxidation method of olefins with hydrogen peroxide as terminal oxidant, bicarbonate as a co-catalyst and oxodiperoxo molybdenum(VI) complex as catalyst.
Gharah, Narottam; Chakraborty, Santu; Mukherjee, Alok K.; Bhattacharyya, Ramgopal; Chemical communications (Cambridge, England)  (2004) 2630–2632; doi:10.1039/b408946d

data_7113370
_publ_section_title
;
 Highly efficient epoxidation method of olefins with hydrogen peroxide as
 terminal oxidant, bicarbonate as a co-catalyst and oxodiperoxo
 molybdenum(VI) complex as catalyst.
;
_journal_issue                   22
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              2630
_journal_page_last               2632
_journal_paper_doi               10.1039/b408946d
_journal_year                    2004
_chemical_formula_sum            'C31 H26 Mo N O7 P'
_chemical_formula_weight         651.44
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_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                97.326(10)
_cell_angle_beta                 90.017(10)
_cell_angle_gamma                91.081(10)
_cell_formula_units_Z            2
_cell_length_a                   9.6369(10)
_cell_length_b                   10.6748(10)
_cell_length_c                   13.3547(10)
_cell_measurement_temperature    293(2)
_cell_volume                     1362.4(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scan'
_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  0.0160
_diffrn_reflns_av_sigmaI/netI    0.0296
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9137
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         2.30
_diffrn_standards_decay_%        <2
_exptl_absorpt_coefficient_mu    0.592
_exptl_absorpt_correction_T_max  0.915
_exptl_absorpt_correction_T_min  0.864
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SAINT; Bruker, 2001'
_exptl_crystal_colour            'orange yellow'
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.624
_refine_diff_density_min         -0.823
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         6470
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0312
_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^)+(0.0380P)^2^+1.5452P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0794
_refine_ls_wR_factor_ref         0.0805
_reflns_number_gt                6136
_reflns_number_total             6470
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b408946d.txt
_cod_data_source_block           santu3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/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 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7113370