Structural characterisation of the H-bonded [MnII(OH2)2...(OCH3)2MnIII] motif: a model for resting state hydroxylic solvent coordination in M(II)-M(III) enzymes.
Boisen, A.; Hazell, A.; McKenzie, C. J.; Chemical communications (Cambridge, England)  (2001) 2136–2137; doi:10.1039/b107398m

data_7125504
_publ_contact_author
;
Dr Christine J. McKenzie
Department of Chemistry
University of Southern Denmark, Main Campus: Odense University
Campusvej 55
DK-5230 Odense M
Denmark
;
_publ_section_title
;
 Structural characterisation of the H-bonded [MnII(OH2)2...(OCH3)2MnIII]
 motif: a model for resting state hydroxylic solvent coordination in
 M(II)-M(III) enzymes.
;
_journal_issue                   20
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2136
_journal_page_last               2137
_journal_paper_doi               10.1039/b107398m
_journal_year                    2001
_chemical_formula_sum            'C38 H51 Cl2 Mn2 N6 O14'
_chemical_formula_weight         996.67
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   22.331(1)
_cell_length_b                   18.351(1)
_cell_length_c                   10.9217(7)
_cell_measurement_reflns_used    5467
_cell_measurement_temperature    120
_cell_measurement_theta_max      29.8
_cell_measurement_theta_min      2.1
_cell_volume                     4475.7(4)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_molecular_graphics
;                                  
ORTEP-III (Burnett & Johnson, 1996), KRYSTAL                    
;
_computing_publication_material  KRYSTAL
_computing_structure_refinement  'modified ORFLS(1962), KRYSTAL'
_computing_structure_solution
;                                  
SIR97 (Cascarano et al., 1996) KRYSTAL                           
;
_diffrn_ambient_temperature      120
_diffrn_measurement_device       'Siemens SMART CCD diffractometer'
_diffrn_measurement_method
;                                  
\w rotation scans with narrow frames                             
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'x-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.057
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            40601
_diffrn_reflns_reduction_process 40601
_diffrn_reflns_theta_max         29.8
_diffrn_reflns_theta_min         2.1
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.754
_exptl_absorpt_correction_T_max  0.872
_exptl_absorpt_correction_T_min  0.772
_exptl_absorpt_correction_type   'multi-scan, SADABS'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ellipsoid
_exptl_crystal_F_000             2068
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.0(1)
_refine_diff_density_min         -1.1(1)
_refine_ls_abs_structure_details
;                                  
refine Rogere factor                                   
;
_refine_ls_abs_structure_Rogers  0.90(4)
_refine_ls_extinction_coef       59(17)
_refine_ls_extinction_method
;                                  
B-C type 1 Lorentzian isotropic Becker and Coppens (1974)          
;
_refine_ls_goodness_of_fit_obs   1.344
_refine_ls_hydrogen_treatment
;
H-atoms of ligand and of methoxy groups constrained to have  C-H = 0.95 \%A
and Uiso 1.2 * Ueq of the atom to which it is attached. The methyl hydrogens
were disordered over two sites. Hydrogen atoms of the coordinated
water molecules were kept fixed at the positions found from a
difference map.
;
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     560
_refine_ls_number_reflns         6869
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.043
_refine_ls_shift/esd_max         0.0013
_refine_ls_shift/esd_mean        0.0001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/{[\s~cs~(F^2^)+1.03F^2^]^1/2^-|F|}^2^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.048
_reflns_number_observed          6869
_reflns_number_total             11470
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            b107398m.txt
_cod_data_source_block           ast
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

data item '_refine_ls_weighting_scheme' value '
1/{[\s~cs~(F^2^)+1.03F^2^]^1/2^-|F|}^2^ ' was changed to 'calc'. A
new data item '_refine_ls_weighting_details' was created with the
value set to 'w = 1/{[\s~cs~(F^2^)+1.03F^2^]^1/2^-|F|}^2^'.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        4475.6(4)
_cod_original_sg_symbol_H-M      Pna21
_cod_original_formula_sum        'C38 H51 N6 O14 Cl2 Mn2'
_cod_database_code               7125504