[Mn~6~O~2~{O~2~C-3,5-(NO~2~)~2~-C~6~H~3~}~10~(C~5~H~5~N)~2~{(CH~3~)~2~CO}~2~].2(CH~3~)~2~CO.2(C~2~H~5~)~2~O and [Mn~6~O~2~(O~2~CC~6~H~5~)~10~(NCCH~3~)~4~]
Halcrow, M. A.; Streib, W. E.; Folting, K.; Christou, G.; Acta Crystallographica Section C 51 (1995) 1263–1267; doi:10.1107/S0108270194013764

data_2003654
_publ_section_title
;[Mn~6~O~2~{O~2~C-3,5-(NO~2~)~2~-C~6~H~3~}~10~(C~5~H~5~N)~2~{(CH~3~)~2~CO}~2~].2(CH~3~)~2~CO.2(C~2~H~5~)~2~O
 and [Mn~6~O~2~(O~2~CC~6~H~5~)~10~(NCCH~3~)~4~]
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1263
_journal_page_last               1267
_journal_paper_doi               10.1107/S0108270194013764
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source
;Mn(O~2~CCH~3~)~2~.4H~2~O + C~5~H~5~N + 3,5-(NO~2~)~2~-C~6~H~3~CO~2~H
+ ^n^Bu~4~MnO~4~ in C~2~H~5~OH; crystals from acetone/ether
;
_chemical_formula_moiety
'[Mn6 O2 (C7 H3 N2 O6 )10 (C5 H5 N)2 (C3 H6 O)2 ],2C3 H6 O, 2C4 H10 O'
_chemical_formula_sum            'C100 H84 Mn6 N22 O68'
_chemical_formula_weight         3011.50
_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'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.0
_cell_angle_beta                 103.16(1)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   23.512(4)
_cell_length_b                   23.861(4)
_cell_length_c                   22.417(4)
_cell_measurement_reflns_used    58
_cell_measurement_temperature    120
_cell_measurement_theta_max      14.5
_cell_measurement_theta_min      9
_cell_volume                     12246(4)
_diffrn_measurement_device       'Picker four-circle'
_diffrn_measurement_method       \q-2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.035
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            10025
_diffrn_reflns_theta_max         22.5
_diffrn_standards_decay_%        insignificant
_diffrn_standards_interval_count 300
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    0.687
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark orange'
_exptl_crystal_density_diffrn    1.633
_exptl_crystal_description       'irregular, approximately equidimensional'
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.0
_refine_diff_density_min         -0.5
_refine_ls_extinction_coef       6.2E-10
_refine_ls_extinction_method     'secondary, isotropic'
_refine_ls_goodness_of_fit_obs   1.415
_refine_ls_hydrogen_treatment    refU
_refine_ls_number_parameters     889
_refine_ls_number_reflns         6200
_refine_ls_R_factor_obs          0.0685
_refine_ls_shift/esd_max         0.048
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=4F~o~^2^/\s^2^(F~o~^2^)
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0666
_reflns_number_observed          6200
_reflns_number_total             8032
_reflns_observed_criterion       F>3\s(F)
_cod_data_source_file            fg1000.cif
_cod_data_source_block           fg1000a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w=4F~o~^2^/\s^2^(F~o~^2^)' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=4F~o~^2^/\s^2^(F~o~^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        12246(3)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2003654