[Mn~4~^III^(μ~3~-O)~2~(μ-O~2~CMe)~7~(2,2'-bipyridine)~2~]ClO~4~
Tamane, T.; Tsubomura, T.; Sakai, K.; Acta Crystallographica Section C 52 (1996) 777–779; doi:10.1107/S0108270195013333

data_2004678
_publ_section_title
;
 [Mn~4~^III^(\m~3~-O)~2~(\m-O~2~CMe)~7~(2,2'-bipyridine)~2~]ClO~4~
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              777
_journal_page_last               779
_journal_paper_doi               10.1107/S0108270195013333
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Mn4 O2 (C2 H3 O2)7 (C10 H8 N2)2 ]Cl1 O4'
_chemical_formula_moiety         'C34 H37 Mn4 N4 O16, Cl O4'
_chemical_formula_structural     '(Mn4 O2 (C2H3O2)7 (C10H8N2)2) (ClO4)'
_chemical_formula_sum            'C34 H37 Cl Mn4 N4 O20'
_chemical_formula_weight         1076.89
_chemical_name_systematic
;
bis(\m~3~-oxo-O,O,O)-heptakis(\m~2~-acetato-O,O')-bis(2,2'-bipyridine)
tetramanganese(III) perchlorate
;
_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'
_cell_angle_alpha                90
_cell_angle_beta                 120.208(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   27.638(2)
_cell_length_b                   11.938(3)
_cell_length_c                   16.433(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      29.78
_cell_measurement_theta_min      27.56
_cell_volume                     4685.7(14)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1994a)
;
_computing_data_reduction
'TEXSAN PROCESS ((Molecular Structure Corporation, 1994b)'
_computing_publication_material  'TEXSAN FINISH'
_computing_structure_refinement  'TEXSAN LS'
_computing_structure_solution    'SAPI90 (Fan, 1990)'
_diffrn_ambient_temperature      296.0
_diffrn_measurement_device       'Rigaku AFC-5S'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_av_sigmaI/netI    0.1351
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            5785
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.5
_diffrn_standards_decay_%        3.0
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.187
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8021
_exptl_absorpt_correction_type   'empirical via \y scan'
_exptl_absorpt_process_details   psi-scan
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.5264
_exptl_crystal_description       plate
_exptl_crystal_F_000             2184
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.26
_refine_diff_density_min         -0.71
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   3.33
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     274
_refine_ls_number_reflns         2680
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0752
_refine_ls_shift/esd_max         0.062
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0660
_reflns_number_observed          2680
_reflns_number_total             5670
_reflns_observed_criterion       I_>_3_sigma(I)
_cod_data_source_file            as1198.cif
_cod_data_source_block           Mn4Cluster
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/\s^2^(F)' 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^(F)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4686.0(10)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C34 Cl H37 Mn4 N4 O20'
_cod_database_code               2004678