Bioinspired Complex-Nanoparticle Hybrid Catalyst System for Aqueous Perchlorate Reduction: Rhenium Speciation and Its Influence on Catalyst Activity
Liu, Jinyong; Choe, Jong Kwon; Wang, Yin; Shapley, John R.; Werth, Charles J.; Strathmann, Timothy J.; ACS Catalysis 5 (2015) 511–; doi:10.1021/cs501286w

data_4512511
_publ_section_title
;
 Bioinspired Complex-Nanoparticle Hybrid Catalyst System for Aqueous
 Perchlorate Reduction: Rhenium Speciation and Its Influence on Catalyst
 Activity
;
_journal_issue                   2
_journal_name_full               'ACS Catalysis'
_journal_page_first              511
_journal_paper_doi               10.1021/cs501286w
_journal_volume                  5
_journal_year                    2015
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C54 H46 N2 O4 P2 Re, C F3 O3 S '
_chemical_formula_sum            'C55 H46 F3 N2 O7 P2 Re S'
_chemical_formula_weight         1184.14
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
; 
? 
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.2090(4)
_cell_length_b                   11.6194(4)
_cell_length_c                   37.5809(14)
_cell_measurement_reflns_used    1095
_cell_measurement_temperature    183
_cell_measurement_theta_max      52.90
_cell_measurement_theta_min      20.72
_cell_volume                     4894.6(3)
_computing_cell_refinement       'SAINT V7.68A (Bruker, 2005)'
_computing_data_collection       'APEX2 V2010.11-3 (Bruker, 2010)'
_computing_data_reduction
; 
SAINT V7.68A, XPREP V2005/2, SADABS V2008/2, TWINABS V2008/2 
(Bruker, 2005 & 2008) 
;
_computing_molecular_graphics
; 
SHELXTL V6.12 (Bruker, 2005), CrystalMaker v2.1.3 (CrystalMaker, 1994) 
;
_computing_publication_material  'XCIF V6.12 (Bruker, 2005)'
_computing_structure_refinement  'SHELXTL V6.12 (Bruker, 2005)'
_computing_structure_solution    'SHELXTL V6.12 (Bruker, 2005)'
_diffrn_ambient_temperature      183
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device       'Bruker Kappa/ApexII CCD'
_diffrn_measurement_method       'profile data from \f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_wavelength_id  cc56ct
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0310
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            20878
_diffrn_reflns_theta_full        68.21
_diffrn_reflns_theta_max         68.21
_diffrn_reflns_theta_min         2.35
_exptl_absorpt_coefficient_mu    6.446
_exptl_absorpt_correction_T_max  0.438813
_exptl_absorpt_correction_T_min  0.243357
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SHELXTL/XPREP V2005/2 (Bruker, 2005)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2376
_exptl_crystal_id                cc56ct
_exptl_crystal_preparation
; 
The data crystal was mounted using oil (Parantone-N, Exxon) to a 
0.3 mm cryo-loop (Hampton Research). 
;
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.231
_exptl_crystal_size_min          0.148
_refine_diff_density_max         1.627
_refine_diff_density_min         -0.949
_refine_diff_density_rms         0.084
_refine_ls_abs_structure_details 'Flack (1983),  9297 Friedels'
_refine_ls_abs_structure_Flack   -0.007(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     714
_refine_ls_number_reflns         20830
_refine_ls_number_restraints     331
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0329
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0421P)^2^+5.9677P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0825
_refine_ls_wR_factor_ref         0.0843
_reflns_number_gt                19941
_reflns_number_total             20830
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cs501286w_si_002.cif
_cod_data_source_block           Compound6
_cod_depositor_comments
'Adding full bibliography for 4512510--4512511.cif.'
_cod_original_sg_symbol_Hall     'P 2ac 2ab '
_cod_database_code               4512511