μ~3~-Oxo-hexa-μ~2~-pivalato-(pivalic acid-κ<i>O</i>)bis(pyridine-κ<i>N</i>)trimanganese(III,III,II)
Sarı, Musa; Poyraz, Mehmet; Büyükgüngör, Orhan; Acta Crystallographica Section E 62 (2006) m3439–m3441; doi:10.1107/S1600536806048343

data_2211401
_publ_section_title
;
 \m~3~-Oxo-hexa-\m~2~-pivalato-(pivalic
 acid-\k<i>O</i>)bis(pyridine-\k<i>N</i>)trimanganese(III,III,II)
;
_journal_coeditor_code           GG2014
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3439
_journal_page_last               m3441
_journal_paper_doi               10.1107/S1600536806048343
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Mn3 (C5 H9 O2)6 O (C5 H5 N)2 (C5 H10 O2)]'
_chemical_formula_moiety         'C45 H74 Mn3 N2 O15'
_chemical_formula_sum            'C45 H74 Mn3 N2 O15'
_chemical_formula_weight         1047.88
_chemical_name_systematic
;
\m~3~-Oxo-hexa-\m~2~-pivalato-(pivalic acid-\kO)bis(pyridine-
\kN)trimanganese(III,III,II)
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 109.361(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   27.1668(7)
_cell_length_b                   19.3139(4)
_cell_length_c                   22.8444(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.1
_cell_measurement_theta_min      1.3
_cell_volume                     11308.5(5)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2002)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Stoe IPDS-2'
_diffrn_measurement_method       '\f? \w?'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1098
_diffrn_reflns_av_sigmaI/netI    0.0734
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            20095
_diffrn_reflns_theta_full        25.08
_diffrn_reflns_theta_max         25.1
_diffrn_reflns_theta_min         1.3
_exptl_absorpt_coefficient_mu    0.718
_exptl_absorpt_correction_T_max  0.854
_exptl_absorpt_correction_T_min  0.759
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4424
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.621
_refine_diff_density_min         -0.410
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1220
_refine_ls_number_reflns         19951
_refine_ls_number_restraints     171
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.1026
_refine_ls_R_factor_gt           0.0571
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0596P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1232
_refine_ls_wR_factor_ref         0.123
_reflns_number_gt                12017
_reflns_number_total             19951
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gg2014.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2211401
_cod_database_fobs_code          2211401