Attaining Control by Design over the Hydrolytic Stability of Fe-TAML Oxidation Catalysts
Victor Polshin; Delia-Laura Popescu; Andreas Fischer; Arani Chanda; David C. Horner; Evan S. Beach; Jennifer Henry; Yong-Li Qian; Colin P. Horwitz; Gabor Lente; Istvan Fabian; Eckard Münck; Emile L. Bominaar; Alexander D. Ryabov; Terrence J. Collins; Journal of the American Chemical Society 130 (2008) 4497–4506; doi:10.1021/ja7106383

data_4107625
_publ_contact_author_address
;
Department of Chemistry
Carnegie Mellon University
4400 Fifth Avenue
Pittsburgh
PA 15213
USA
;
_publ_contact_author_email       ryabov@andrew.cmu.edu
_publ_contact_author_fax         '+1 412-268-1061'
_publ_contact_author_name        'Alexander D. Ryabov'
_publ_contact_author_phone       '+1 412-268-6177'
_publ_section_title
;
 Attaining Control by Design over the Hydrolytic Stability of Fe-TAML
 Oxidation Catalysts
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4497
_journal_page_last               4506
_journal_paper_doi               10.1021/ja7106383
_journal_volume                  130
_journal_year                    2008
_chemical_compound_source        'Local laboratory'
_chemical_formula_moiety         'C23 H28 Fe N6 O4, C24 H20 P'
_chemical_formula_sum            'C47 H48 Fe N6 O4 P'
_chemical_formula_weight         847.760
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2007-11-06 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 95.115(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.9865(8)
_cell_length_b                   15.9335(8)
_cell_length_c                   13.252(2)
_cell_measurement_reflns_used    118
_cell_measurement_temperature    298
_cell_measurement_theta_max      21.1
_cell_measurement_theta_min      6.7
_cell_volume                     2100.3(4)
_computing_cell_refinement
'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       KappaCCD
_computing_data_reduction
'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       'Bruker-Nonius KappaCCD'
_diffrn_measurement_method       \w
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           ' MoK\a'
_diffrn_radiation_wavelength_id  all
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_av_sigmaI/netI    0.0409
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            24393
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         4.55
_exptl_absorpt_coefficient_mu    0.45
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_description       Cube
_exptl_crystal_F_000             890
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.51
_exptl_crystal_size_min          0.43
_refine_diff_density_max         0.316
_refine_diff_density_min         -0.277
_refine_diff_density_rms         0.049
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.012(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         9010
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0400
_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^)+(0.0260P)^2^+1.1000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0817
_refine_ls_wR_factor_ref         0.0922
_reflns_number_gt                7640
_reflns_number_total             9010
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ja7106383-file003.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4107625