Dioxygen activation and two consecutive oxidative decarboxylations of phenylpyruvate by nonheme iron(II) complexes: functional models of hydroxymandelate synthase (HMS) and CloR
Debobrata Sheet; Shrabanti Bhattacharya; Tapan Kanti Paine; Chem.Commun. 51 (2015) 7681–; doi:10.1039/C5cc01652E

data_7117046
_publ_section_title
;
 Dioxygen activation and two consecutive oxidative decarboxylations of
 phenylpyruvate by nonheme iron(II) complexes: functional models of
 hydroxymandelate synthase (HMS) and CloR
;
_journal_name_full               Chem.Commun.
_journal_page_first              7681
_journal_paper_doi               10.1039/C5cc01652E
_journal_volume                  51
_journal_year                    2015
_chemical_formula_sum            'C39 H35 B Fe N6 O3'
_chemical_formula_weight         702.39
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-07-13 deposited with the CCDC.
2015-03-26 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.861(2)
_cell_length_b                   22.463(4)
_cell_length_c                   25.580(5)
_cell_measurement_reflns_used    1227
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      14.36
_cell_measurement_theta_min      3.00
_cell_volume                     6815(2)
_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-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2167
_diffrn_reflns_av_sigmaI/netI    0.0745
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            45556
_diffrn_reflns_theta_full        19.86
_diffrn_reflns_theta_max         19.86
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    0.491
_exptl_absorpt_correction_T_max  0.9806
_exptl_absorpt_correction_T_min  0.9300
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2928
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.580
_refine_diff_density_min         -0.768
_refine_diff_density_rms         0.254
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.187
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     462
_refine_ls_number_reflns         3118
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.187
_refine_ls_R_factor_all          0.1056
_refine_ls_R_factor_gt           0.0458
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.8651P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1205
_refine_ls_wR_factor_ref         0.1902
_reflns_number_gt                2004
_reflns_number_total             3118
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5cc01652e2.cif
_cod_data_source_block           ds11111111
_cod_original_sg_symbol_H-M      'Pbca '
_cod_database_code               7117046