Di-μ-oxo-bis[bis(bipyridine-<i>N</i>,<i>N</i>')manganese(III, IV)] Triperchlorate Bis(nitrobenzene) Hemihydrate
Wilson, Claire; Larsen, Finn K.; Figgis, Brian N.; Acta Crystallographica Section C 54 (1998) 1797–1799; doi:10.1107/S0108270198008701

data_2007993
_publ_section_title
;
 Di-\m-oxo-bis[bis(bipyridine-<i>N</i>,<i>N</i>')manganese(III, IV)]
 Triperchlorate Bis(nitrobenzene) Hemihydrate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1797
_journal_page_last               1799
_journal_paper_doi               10.1107/S0108270198008701
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac
'[Mn2 O2(C10 H8 N2)4] (ClO4)3, 2C6 H5 NO2, 0.5H2 O'
_chemical_formula_moiety
;
(MnO)~2~(N~2~C~10~H~8~)~4~(ClO~4~)~3~(NO~2~C~6~H~5~)~2~
(H~2~O)~0.5~
;
_chemical_formula_sum            'C52 H43 Cl3 Mn2 N10 O18.5'
_chemical_formula_weight         1320.19
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 92.931(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.460(3)
_cell_length_b                   15.717(3)
_cell_length_c                   22.023(4)
_cell_measurement_reflns_used    510
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.6
_cell_measurement_theta_min      1.5
_cell_volume                     5689.9(18)
_computing_cell_refinement       SMART
_computing_data_collection
;
SMART (Siemens, 1994); MAD (Allibon, 1995) for 200 K data
;
_computing_data_reduction
;
SORTAV (Blessing, 1997) and SAINT (Siemens, 1994); KRYSTAL (Hazell, 1995) for
200 K data
;
_computing_molecular_graphics    SHELXTL
_computing_structure_refinement  'SHELXTL (Sheldrick, 1994)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      295(2)
_diffrn_measurement_device       'Siemens SMART CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.054
_diffrn_reflns_av_sigmaI/netI    0.0848
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            35661
_diffrn_reflns_theta_max         29.67
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    0.666
_exptl_absorpt_correction_T_max  0.852
_exptl_absorpt_correction_T_min  0.665
_exptl_absorpt_correction_type   'empirical (SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            green-black
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2696
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.922
_refine_diff_density_min         -1.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.273
_refine_ls_goodness_of_fit_obs   1.566
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     707
_refine_ls_number_reflns         13364
_refine_ls_number_restraints     52
_refine_ls_restrained_S_all      1.378
_refine_ls_restrained_S_obs      1.580
_refine_ls_R_factor_all          0.132
_refine_ls_R_factor_obs          0.074
_refine_ls_shift/esd_max         '-0.10 (for y coordinate of Mn1)'
_refine_ls_shift/esd_mean        0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.001P)^2^+5P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.152
_reflns_number_observed          7628
_reflns_number_total             14216
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            os1015.cif
_cod_data_source_block           os1015
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.001P)^2^+5P] where P = (Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.001P)^2^+5P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2007993