Structure-Induced Catalysis Enhancement of Cu-Amino Catalysts for Rapidly Selective Oxidation of Sulfides in the Presence of H2O2
Zhang, Zhi-Hui; Yang, Xu-Sheng; Zhang, Qing-Qing; Wang, Liang; He, Ming-Yang; Chen, Qun; huang, Xian-Feng; RSC Adv.  (2016) –; doi:10.1039/C6RA22393A

data_7226818
_publ_section_title
;
 Structure-Induced Catalysis Enhancement of Cu-Amino Catalysts for Rapidly
 Selective Oxidation of Sulfides in the Presence of H2O2
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C6RA22393A
_journal_year                    2016
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C13 H20 Cu N2 O5, 2(H2 O)'
_chemical_formula_sum            'C13 H24 Cu N2 O7'
_chemical_formula_weight         383.88
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2016-07-10 deposited with the CCDC.
2016-10-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.652(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.2507(16)
_cell_length_b                   16.263(4)
_cell_length_c                   7.3756(16)
_cell_measurement_reflns_used    4387
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30.18
_cell_measurement_theta_min      2.50
_cell_volume                     868.0(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0173
_diffrn_reflns_av_unetI/netI     0.0348
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            5000
_diffrn_reflns_point_group_measured_fraction_full 0.761
_diffrn_reflns_point_group_measured_fraction_max 0.759
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.495
_diffrn_reflns_theta_min         2.505
_exptl_absorpt_coefficient_mu    1.293
_exptl_absorpt_correction_T_max  0.8101
_exptl_absorpt_correction_T_min  0.7640
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            BLUE
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             402
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.170
_refine_diff_density_max         0.224
_refine_diff_density_min         -0.245
_refine_diff_density_rms         0.070
_refine_ls_abs_structure_details
; 
 Flack x determined using 747 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.038(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.844
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         2455
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.844
_refine_ls_R_factor_all          0.0224
_refine_ls_R_factor_gt           0.0210
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0584P)^2^+0.6370P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0616
_refine_ls_wR_factor_ref         0.0762
_reflns_Friedel_coverage         0.467
_reflns_Friedel_fraction_full    0.506
_reflns_Friedel_fraction_max     0.502
_reflns_number_gt                2404
_reflns_number_total             2455
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ra22393a2.cif
_cod_data_source_block           2
_cod_database_code               7226818
_shelx_estimated_absorpt_t_min   0.764
_shelx_estimated_absorpt_t_max   0.810
_shelxl_version_number           2014/6
_shelx_res_checksum              24354