[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_2003655
_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
;Ph~4~P[Mn~4~O~2~(O~2~CPh)~9~(OH~2~)] + Na^+^(2-Me~2~N-C~6~H~4~CO~2~^-^)
in MeCN at 263 K
;
_chemical_formula_moiety         '[Mn6 O2 (C7 H5 O2 )10 (C2 H3 N )4 ]'
_chemical_formula_sum            'C78 H62 Mn6 N4 O22'
_chemical_formula_weight         1736.99
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2b'
_symmetry_space_group_name_H-M   'P b n a'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   18.441(3)
_cell_length_b                   24.561(4)
_cell_length_c                   17.497(3)
_cell_measurement_reflns_used    84
_cell_measurement_temperature    103
_cell_measurement_theta_max      15
_cell_measurement_theta_min      8.5
_cell_volume                     7925(2)
_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  0.069
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7929
_diffrn_reflns_theta_max         22.5
_diffrn_standards_decay_%        insignificant
_diffrn_standards_interval_count 300
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    0.962
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange-brown
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.76
_refine_diff_density_min         -0.79
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.072
_refine_ls_hydrogen_treatment    refU
_refine_ls_number_parameters     491
_refine_ls_number_reflns         3425
_refine_ls_R_factor_obs          0.075
_refine_ls_shift/esd_max         0.02
_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         0.064
_reflns_number_observed          3425
_reflns_number_total             5162
_reflns_observed_criterion       F>3\s(F)
_cod_data_source_file            fg1000.cif
_cod_data_source_block           fg1000b
_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        7924(2)
_cod_database_code               2003655