Synthesis and characterisation of low valent Mn-complexes as models for Mn-catalases.
Berggren, Gustav; Huang, Ping; Eriksson, Lars; Styring, Stenbjörn; Anderlund, Magnus F.; Thapper, Anders; Dalton transactions (Cambridge, England : 2003) 39 (2010) 11035–11044; doi:10.1039/c0dt00165a

data_7026061
_publ_section_title
;
 Synthesis and characterisation of low valent Mn-complexes as models for
 Mn-catalases.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11035
_journal_page_last               11044
_journal_paper_doi               10.1039/c0dt00165a
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         'C120 H132 Mn6 N24 O12, 6(Cl O4)'
_chemical_formula_sum            'C120 H132 Cl6 Mn6 N24 O36'
_chemical_formula_weight         3028.84
_chemical_name_systematic
;
?
;
_space_group_IT_number           86
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4bc'
_symmetry_space_group_name_H-M   'P 42/n :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method
'Manual editing of the cif produced by SHELXL-97'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   26.7119(3)
_cell_length_b                   26.7119(3)
_cell_length_c                   24.2013(5)
_cell_measurement_reflns_used    34001
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      35.1991
_cell_measurement_theta_min      2.8971
_cell_volume                     17268.2(5)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.24 (release 21-04-2008 CrysAlis171 .NET)
(compiled Apr 21 2008,18:23:10)
;
_computing_data_collection       MARCCD
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.24 (release 21-04-2008 CrysAlis171 .NET)
(compiled Apr 21 2008,18:23:10)
;
_computing_structure_refinement  'SHELXH (Sheldrick, 2008)'
_computing_structure_solution    'SHELXD (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 12.4
_diffrn_measured_fraction_theta_full 0.949
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device_type  'MARCCD 165'
_diffrn_measurement_method       '\f scan'
_diffrn_radiation_monochromator  Si(111)
_diffrn_radiation_source         'Beamline 911/5, Maxlab, Lund '
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.90769
_diffrn_reflns_av_R_equivalents  0.0542
_diffrn_reflns_av_sigmaI/netI    0.0673
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       1
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            29388
_diffrn_reflns_theta_full        31.99
_diffrn_reflns_theta_max         31.96
_diffrn_reflns_theta_min         3.06
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.140
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.91
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALE3 ABSPACK - in Crysalis RED'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.165
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             6240
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.861
_refine_diff_density_min         -1.478
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   3.376
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     837
_refine_ls_number_reflns         13671
_refine_ls_number_restraints     352
_refine_ls_restrained_S_all      3.453
_refine_ls_R_factor_all          0.1892
_refine_ls_R_factor_gt           0.1532
_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^)+(0.06P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3973
_refine_ls_wR_factor_ref         0.4092
_reflns_number_gt                7708
_reflns_number_total             13671
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c0dt00165a.txt
_cod_data_source_block           asq
_cod_original_sg_symbol_H-M      'P 42/n'
_cod_database_code               7026061