Deca-μ-acetato-di-μ~4~-oxo-tetra(pyridine-<i>N</i>)dimanganese(III)tetramanganese(II) Pyridine Solvate
Karsten, Peter; Strähle, Joachim; Acta Crystallographica Section C 54 (1998) 1403–1406; doi:10.1107/S0108270198005861

data_2007680
_publ_section_title
;Deca-\m-acetato-di-\m~4~-oxo-tetra(pyridine-<i>N</i>)dimanganese(III)tetramanganese(II)
 Pyridine Solvate
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1403
_journal_page_last               1406
_journal_paper_doi               10.1107/S0108270198005861
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '[Mn6 O2 (C2 H3 O2)10 (C5 H5 N1)4], C5 H5 N1'
_chemical_formula_moiety         'C40 H50 Mn6 N4 O22 , C5 H5 N'
_chemical_formula_sum            'C45 H55 Mn6 N5 O22'
_chemical_formula_weight         1347.58
_chemical_name_systematic
;
Dekakis(acetato)bis(\m~4~-oxo)tetrakis(piridine)
dimanganese(III)tetramanganese(II) pyridine solvate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 107.608(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.601(8)
_cell_length_b                   12.694(3)
_cell_length_c                   18.153(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      14
_cell_measurement_theta_min      8
_cell_volume                     5623(3)
_computing_cell_refinement
'SET4 (de Boer & Duisenberg, 1984) in CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'SDP (Enraf-Nonius, 1985)'
_computing_molecular_graphics    'ZORTEP (Zsolnai, 1994)'
_computing_publication_material
;
SHELXL93. Computations were performed on a DEC VAX Station 3100,
a CONVEX C3860 and a Pentium 120 PC
;
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \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  0.023
_diffrn_reflns_av_sigmaI/netI    0.0333
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            6713
_diffrn_reflns_theta_max         27.01
_diffrn_reflns_theta_min         3.16
_diffrn_standards_decay_%        0.4
_diffrn_standards_interval_count 400
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.386
_exptl_absorpt_correction_T_max  0.812
_exptl_absorpt_correction_T_min  0.777
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2745
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.046
_refine_diff_density_min         -0.797
_refine_ls_extinction_coef       1E-6
_refine_ls_extinction_method     SHELXL93
_refine_ls_goodness_of_fit_all   1.126
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    'H atoms calculated at idealized positions'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         6127
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.128
_refine_ls_restrained_S_obs      1.104
_refine_ls_R_factor_all          0.072
_refine_ls_R_factor_gt           0.052
_refine_ls_shift/esd_max         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0770P)^2^+10.9217P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.148
_refine_ls_wR_factor_ref         0.128
_reflns_number_gt                4870
_reflns_number_total             6129
_reflns_threshold_expression     F>2\s(F)
_cod_data_source_file            av1019.cif
_cod_data_source_block           av1019
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value '\y scans' was replaced with
the value 'psi-scan' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2007680