Octanuclearity and tetradecanuclearity in manganese chemistry: an octanuclear manganese(ii)/(iii) complex featuring the novel [Mn8(µ4- O)2(µ3-OH)2]14+ core and [Mn10IIMn4IIIO4(O2CMe)20{(2-py)2C(OH)O}4] (2-py = 2-pyridyl)
Milios, Constantinos J.; Kefalloniti, Elena; Raptopoulou, Catherine P.; Terzis, Aris; Vicente, Ramon; Lalioti, Nikolia; Escuer, Albert; Perlepes, Spyros P.; Chemical Communications  (2003) 819–; doi:10.1039/b300986f

data_7111284
_publ_section_title
;
 Octanuclearity and tetradecanuclearity in manganese chemistry: an
 octanuclear manganese(ii)/(iii) complex featuring the novel
 [Mn8(&#x00B5;4- O)2(&#x00B5;3-OH)2]14+ core and
 [Mn10IIMn4IIIO4(O2CMe)20{(2-py)2C(OH)O}4] (2-py = 2-pyridyl)
;
_journal_issue                   7
_journal_name_full               'Chemical Communications'
_journal_page_first              819
_journal_paper_doi               10.1039/b300986f
_journal_year                    2003
_chemical_formula_sum            'C90.8 H111.2 Mn14 N11.4 O54.5'
_chemical_formula_weight         3003.45
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 96.30(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.792(6)
_cell_length_b                   23.62(1)
_cell_length_c                   23.85(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      11.6
_cell_measurement_theta_min      5.4
_cell_volume                     6603(5)
_computing_cell_refinement
'Program LEAST (UCLA Crystal.package, C.E.Strouse 1994)'
_computing_data_collection
'Program COLLECT (UCLA Crystal.package, C.E.Strouse 1994)'
_computing_data_reduction
'Program REDUCE (UCLA Crystal.package, C.E.Strouse 1994)'
_computing_molecular_graphics    ORTEP
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1993)'
_diffrn_ambient_temperature      298
_diffrn_measurement_device       'Crystal Logic Dual Goniometer'
_diffrn_measurement_method       'theta-2theta scans'
_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  0.0651
_diffrn_reflns_av_sigmaI/netI    0.1019
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            9045
_diffrn_reflns_theta_max         22.75
_diffrn_reflns_theta_min         1.74
_diffrn_standards_decay_%        -2.9
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.375
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_density_meas      1.49
_exptl_crystal_density_method    'floating method'
_exptl_crystal_description       parallelipiped
_exptl_crystal_F_000             3043.6
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.879
_refine_diff_density_min         -0.513
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.042
_refine_ls_goodness_of_fit_obs   1.154
_refine_ls_matrix_type           full
_refine_ls_number_parameters     772
_refine_ls_number_reflns         8415
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_restrained_S_obs      1.154
_refine_ls_R_factor_all          0.1335
_refine_ls_R_factor_obs          0.0699
_refine_ls_shift/esd_max         0.004
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0612P)^2^+36.5308P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1889
_refine_ls_wR_factor_obs         0.1564
_reflns_number_observed          5426
_reflns_number_total             8760
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b300986fsup1.cif
_cod_data_source_block           pekp56b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0612P)^2^+36.5308P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0612P)^2^+36.5308P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        6604(5)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7111284