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_4512510
_publ_contact_author
; 
Timothy J. Strathmann
University of Illinois at Urbana-Champaign
Department of Civil and Environmental Engineering 
205 N Mathews Avenue 
Urbana, Illinois  61801 
USA 
;
_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_formula_moiety
'C38 H34 N3 O4 P Re, C F3 O3 S, 1.0(C H2 Cl2)'
_chemical_formula_sum            'C40 H36 Cl2 F3 N3 O7 P Re S'
_chemical_formula_weight         1047.85
_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_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                 91.534(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.0890(19)
_cell_length_b                   9.0476(14)
_cell_length_c                   36.982(6)
_cell_measurement_reflns_used    9802
_cell_measurement_temperature    177(2)
_cell_measurement_theta_max      26.40
_cell_measurement_theta_min      2.20
_cell_volume                     4043.5(11)
_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      177(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'Siemens Platform/ApexII CCD'
_diffrn_measurement_method       'profile data from \f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_wavelength_id  cm74bas
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_av_sigmaI/netI    0.0296
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            47940
_diffrn_reflns_theta_full        26.41
_diffrn_reflns_theta_max         26.41
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    3.296
_exptl_absorpt_correction_T_max  0.9187
_exptl_absorpt_correction_T_min  0.3114
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'SHELXTL/XPREP V2005/2 (Bruker, 2005)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.721
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2079.8
_exptl_crystal_id                cm74bas
_exptl_crystal_preparation
; 
The data crystal was mounted using oil (Parantone-N, Exxon) to a 
0.3 mm cryo-loop (Hampton Research) with the (-1 2 2) scattering 
planes roughly normal to the spindle axis. 
;
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.028
_refine_diff_density_max         0.782
_refine_diff_density_min         -0.441
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     654
_refine_ls_number_reflns         8256
_refine_ls_number_restraints     461
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0266
_refine_ls_R_factor_gt           0.0214
_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^)+(0.0202P)^2^+3.3673P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0498
_refine_ls_wR_factor_ref         0.0522
_reflns_number_gt                7299
_reflns_number_total             8256
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cs501286w_si_002.cif
_cod_data_source_block           Compound5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/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 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 4512510--4512511.cif.
;
_cod_original_sg_symbol_H-M      'P2(1)/n  '
_cod_database_code               4512510