Five-coordinate MII-semiquinonate (M = Fe, Mn, Co) complexes: reactivity models of the catechol dioxygenases
Peng Wang; Glenn P. A. Yap; Charles G. Riordan; Chem.Commun. 50 (2014) 5871–; doi:10.1039/C3CC49143A

data_7113425
_publ_section_title
;
 Five-coordinate MII-semiquinonate (M = Fe, Mn, Co) complexes: reactivity
 models of the catechol dioxygenases
;
_journal_name_full               Chem.Commun.
_journal_page_first              5871
_journal_paper_doi               10.1039/C3CC49143A
_journal_volume                  50
_journal_year                    2014
_chemical_formula_sum            'C40 H70 B Co O2 S3'
_chemical_formula_weight         748.88
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                96.2600(10)
_cell_angle_beta                 113.4710(10)
_cell_angle_gamma                98.3830(10)
_cell_formula_units_Z            2
_cell_length_a                   12.2674(4)
_cell_length_b                   12.7425(4)
_cell_length_c                   15.2340(5)
_cell_measurement_temperature    200(2)
_cell_volume                     2124.02(12)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker AXS APEX diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0552
_diffrn_reflns_av_unetI/netI     0.0416
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            63330
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.693
_diffrn_reflns_theta_min         1.483
_exptl_absorpt_coefficient_mu    0.582
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6853
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'APEX2 (Bruker, 2007)'
_exptl_crystal_density_diffrn    1.171
_exptl_crystal_F_000             812
_exptl_crystal_size_max          0.572
_exptl_crystal_size_mid          0.374
_exptl_crystal_size_min          0.152
_refine_diff_density_max         0.506
_refine_diff_density_min         -0.358
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     441
_refine_ls_number_reflns         9903
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0389
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0411P)^2^+1.2887P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0883
_refine_ls_wR_factor_ref         0.0997
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7678
_reflns_number_total             9903
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c3cc49143a2.cif
_cod_data_source_block           char344
_cod_database_code               7113425
_shelx_estimated_absorpt_t_min   0.732
_shelx_estimated_absorpt_t_max   0.917
_shelxl_version_number           2013-4
_shelx_res_checksum              75266