Olefin epoxidation with hydrogen peroxide using octamolybdate-based self-separating catalysts
Zhou, Ming-Dong; Liu, Mei-Ju; Huang, Liang-Liang; Zhang, Jian; Wang, Jing-Yun; Li, Xue-Bing; Kühn, Fritz E.; Zang, Shu-Liang; Green Chem. 17 (2015) 1186–; doi:10.1039/C4GC01411A

data_7218564
_publ_section_title
;
 Olefin epoxidation with hydrogen peroxide using octamolybdate-based
 self-separating catalysts
;
_journal_issue                   2
_journal_name_full               'Green Chem.'
_journal_page_first              1186
_journal_paper_doi               10.1039/C4GC01411A
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C44 H0 Mo8 N4 O27'
_chemical_formula_weight         1784.00
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.6030(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.6345(9)
_cell_length_b                   12.1211(7)
_cell_length_c                   16.5893(10)
_cell_measurement_temperature    188(2)
_cell_volume                     3133.7(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      188(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0390
_diffrn_reflns_av_sigmaI/netI    0.0423
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19651
_diffrn_reflns_theta_full        26.01
_diffrn_reflns_theta_max         26.01
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    1.625
_exptl_absorpt_correction_T_max  0.8544
_exptl_absorpt_correction_T_min  0.7063
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.891
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1688
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.861
_refine_diff_density_min         -0.494
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         6162
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0530
_refine_ls_R_factor_gt           0.0415
_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^)+(0.0506P)^2^+10.2145P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1042
_refine_ls_wR_factor_ref         0.1109
_reflns_number_gt                5072
_reflns_number_total             6162
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4gc01411a1.cif
_cod_data_source_block           x182
_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 2827 2014-09-09 07:05:25Z andrius 

 Adding full bibliography for 7218563--7218564.cif.
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7218564