Dioxygen Activation and Catalytic Reduction to Hydrogen Peroxide by a Thiolate-Bridged Dimanganese(II) Complex with a Pendant Thiol.
Gennari, Marcello; Brazzolotto, Deborah; Pécaut, Jacques; Cherrier, Mickael V.; Pollock, Christopher J.; DeBeer, Serena; Retegan, Marius; Pantazis, Dimitrios A.; Neese, Frank; Rouzières, Mathieu; Clérac, Rodolphe; Duboc, Carole; Journal of the American Chemical Society 137 (2015) 8644–8653; doi:10.1021/jacs.5b04917

data_4124212
_publ_section_title
;
 Dioxygen Activation and Catalytic Reduction to Hydrogen Peroxide by a
 Thiolate-Bridged Dimanganese(II) Complex with a Pendant Thiol.
;
_journal_issue                   26
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8644
_journal_page_last               8653
_journal_paper_doi               10.1021/jacs.5b04917
_journal_volume                  137
_journal_year                    2015
_chemical_formula_sum
'C90.33 H82.5 Cl0.19 F4.86 Mn2 N11.16 O1.76 P0.81 S4'
_chemical_formula_weight         1714.86
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.04(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   31.840(4)
_cell_length_b                   33.121(8)
_cell_length_c                   17.559(9)
_cell_measurement_reflns_used    19895
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.39
_cell_measurement_theta_min      0.71
_cell_volume                     18514(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'home made'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.78471
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_av_sigmaI/netI    0.0256
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            161400
_diffrn_reflns_theta_full        24.39
_diffrn_reflns_theta_max         24.39
_diffrn_reflns_theta_min         0.71
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  infinity
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.575
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             7119
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.531
_refine_diff_density_min         -0.663
_refine_diff_density_rms         0.161
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.530
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     2334
_refine_ls_number_reflns         22621
_refine_ls_number_restraints     338
_refine_ls_restrained_S_all      1.593
_refine_ls_R_factor_all          0.0976
_refine_ls_R_factor_gt           0.0922
_refine_ls_shift/su_max          0.060
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3107
_refine_ls_wR_factor_ref         0.3193
_reflns_number_gt                19895
_reflns_number_total             22621
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja5b04917_si_003.cif
_cod_data_source_block           mg160_o2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/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 3271 2015-04-21 07:52:19Z andrius 
;
_cod_original_sg_symbol_H-M      P21/c
_cod_original_formula_sum
'C90.33 H82.50 Cl0.19 F4.86 Mn2 N11.16 O1.76 P0.81 S4'
_cod_database_code               4124212