Mechanistic Studies on the Water-Oxidizing Reaction of Homogeneous Manganese-Based Catalysts: Isolation and Characterization of a Suggested Catalytic Intermediate
Gustav Berggren; Anders Thapper; Ping Huang; Lars Eriksson; Stenbjörn Styring; Magnus F. Anderlund; Inorganic Chemistry 50 (2011) 3425–3430; doi:10.1021/ic102336a

data_4324854
_publ_contact_author             'Lars Eriksson'
_publ_contact_author_email       lerik@struc.su.se
_publ_section_title
;
 Mechanistic Studies on the Water-Oxidizing Reaction of Homogeneous
 Manganese-Based Catalysts: Isolation and Characterization of a Suggested
 Catalytic Intermediate
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3425
_journal_page_last               3430
_journal_paper_doi               10.1021/ic102336a
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C34 H42 Mn2 N8 O6, 2(Cl O4), 3.26(C2 H3 N)'
_chemical_formula_sum            'C40.52 H51.78 Cl2 Mn2 N11.26 O14'
_chemical_formula_weight         1101.02
_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           'Manual editing of he cif from SHELXL-97 '
_cell_angle_alpha                90.00
_cell_angle_beta                 114.770(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.8938(19)
_cell_length_b                   11.0824(8)
_cell_length_c                   17.612(2)
_cell_measurement_reflns_used    3767
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.0674
_cell_measurement_theta_min      3.7988
_cell_volume                     2639.6(6)
_computing_cell_refinement       'Crysalis RED (Oxford Diffraction, 2008)'
_computing_data_collection       'Crysalis CCD (Oxford Diffraction, 2008)'
_computing_data_reduction        'Crysalis RED'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.5467
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Excalibur-II with sapphire-3 CCD'
_diffrn_measurement_method       '\f scans at different \w'
_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  0.0931
_diffrn_reflns_av_sigmaI/netI    0.1152
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10256
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.89
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.649
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75407
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlis RED, Oxford Diffraction Ltd., 
Version 1.171.32.24 (release 21-04-2008 CrysAlis171 .NET) 
(compiled Apr 21 2008,18:23:10) 
empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_description       block
_exptl_crystal_F_000             1139
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.606
_refine_diff_density_min         -0.299
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.946
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     400
_refine_ls_number_reflns         4630
_refine_ls_number_restraints     222
_refine_ls_restrained_S_all      0.958
_refine_ls_R_factor_all          0.1290
_refine_ls_R_factor_gt           0.0691
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0757P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1532
_refine_ls_wR_factor_ref         0.1717
_reflns_number_gt                2485
_reflns_number_total             4630
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic102336a_si_002_2.cif
_cod_data_source_block           gb448
_cod_original_cell_volume        2639.6(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4324854