Facile synthesis and structure of the Mn^IV^‒Mn^IV^ dinuclear complex [Mn(salpn)O]~2~(DMSO)~2~ [salpnH~2~ = <i>N</i>,<i>N</i>'-bis(salicylidene)-1,3-diaminopropane]
Aurangzeb, N.; McAuliffe, C. A.; Pritchard, R. G.; Watkinson, M.; Bermejo, M. R.; Garcia-Deibe, A.; Sousa, A.; Acta Crystallographica Section C 49 (1993) 1945–1947; doi:10.1107/S010827019201326X

data_2001222
_publ_section_title
;
 Facile synthesis and structure of the Mn^IV^--Mn^IV^ dinuclear complex
 [Mn(salpn)O]~2~(DMSO)~2~ [salpnH~2~ =
 <i>N</i>,<i>N</i>'-bis(salicylidene)-1,3-diaminopropane]
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1945
_journal_page_last               1947
_journal_paper_doi               10.1107/S010827019201326X
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C38 H44 Mn2 N4 O8 S2'
_chemical_formula_weight         858.78
_space_group_IT_number           2
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 101.14(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.584(4)
_cell_length_b                   10.264(4)
_cell_length_c                   18.064(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      11.7
_cell_measurement_theta_min      7.4
_cell_volume                     1925.4(12)
_diffrn_measurement_device       'Rigaku AFC-6S'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.052
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            3716
_diffrn_reflns_theta_max         25.05
_diffrn_standards_decay_%        -5
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.788
_exptl_absorpt_correction_T_max  1.03
_exptl_absorpt_correction_T_min  0.96
_exptl_absorpt_correction_type   refdelf
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_description       block
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.54
_refine_diff_density_min         -0.44
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.88
_refine_ls_hydrogen_treatment    'noref; placed at idealized positions'
_refine_ls_number_parameters     244
_refine_ls_number_reflns         2021
_refine_ls_R_factor_obs          0.063
_refine_ls_shift/esd_max         <0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F~o~)+0.003F~o~^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.079
_reflns_number_observed          2021
_reflns_number_total             3508
_reflns_observed_criterion       I>4\s(I)
_cod_data_source_file            li1030.cif
_cod_data_source_block           li1030_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F~o~)+0.003F~o~^2^]'
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~o~)+0.003F~o~^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1925.0(10)
_cod_original_sg_symbol_Hall     '-P 2ybc'
_cod_original_sg_symbol_H-M      'P 1 21/c 1'
_cod_database_code               2001222