Designing Green Oxidation Catalysts for Purifying Environmental Waters
W. Chadwick Ellis; Camly T. Tran; Riddhi Roy; Marte Rusten; Andreas Fischer; Alexander D. Ryabov; Bruce Blumberg; Terrence J. Collins; Journal of the American Chemical Society 132 (2010) 9774–9781; doi:10.1021/ja102524v

data_4102664
_publ_contact_author_address
;
Department of Chemistry
Carnegie Mellon University
4400 Fifth Avenue
Pittsburgh
PA 15213
USA
;
_publ_contact_author_name        'Terrence J. Collins'
_publ_section_title
;
 Designing Green Oxidation Catalysts for Purifying Environmental Waters
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9774
_journal_page_last               9781
_journal_paper_doi               10.1021/ja102524v
_journal_volume                  132
_journal_year                    2010
_chemical_compound_source        'Local laboratory'
_chemical_formula_moiety         'C55 H42 Cl4 Fe N5 O6 P2'
_chemical_formula_sum            'C55 H42 Cl4 Fe N5 O6 P2'
_chemical_formula_weight         1128.577
_chemical_name_systematic
;
 ?
;
_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_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2010-03-17 # Formatted by publCIF
;
_cell_angle_alpha                116.991(8)
_cell_angle_beta                 99.824(9)
_cell_angle_gamma                94.007(9)
_cell_formula_units_Z            2
_cell_length_a                   10.7084(9)
_cell_length_b                   16.545(2)
_cell_length_c                   16.912(2)
_cell_measurement_reflns_used    139
_cell_measurement_temperature    299
_cell_measurement_theta_max      20.9
_cell_measurement_theta_min      4.8
_cell_volume                     2593.5(5)
_computing_cell_refinement       Dirax
_computing_data_collection       Collect
_computing_data_reduction        EvalCCD
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SHELXS-97
_diffrn_ambient_temperature      299
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'Bruyker-Nonius KappaCCD'
_diffrn_measurement_method       '\f & \w'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           ' MoK\a'
_diffrn_radiation_wavelength_id  all
_diffrn_reflns_av_R_equivalents  0.045
_diffrn_reflns_av_sigmaI/netI    0.046
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            55025
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         4.5
_exptl_absorpt_coefficient_mu    0.615
_exptl_absorpt_correction_T_max  0.884
_exptl_absorpt_correction_T_min  0.736
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1158
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.703
_refine_diff_density_min         -0.537
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     670
_refine_ls_number_reflns         11780
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0888
_refine_ls_R_factor_gt           0.0462
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0382P)^2^+2.2043P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0957
_refine_ls_wR_factor_ref         0.1144
_reflns_number_gt                7777
_reflns_number_total             11780
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ja102524v_si_001.cif
_cod_data_source_block           I
_cod_database_code               4102664