#------------------------------------------------------------------------------
#$Date: 2016-02-14 05:40:26 +0100 (Sun 14 de Feb de 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/12/2001222.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2001222
loop_
_publ_author_name
'Aurangzeb, N.'
'McAuliffe, C. A.'
'Pritchard, R. G.'
'Watkinson, M.'
'Bermejo, M. R.'
'Garcia-Deibe, A.'
'Sousa, A.'
_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
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Mn(1) .50730(10) .11980(10) .46786(6)
O(1) .5524(5) .0587(4) .3769(4)
O(2) .6423(5) .2490(4) .4713(3)
O(3) .6116(5) .0087(4) .5287(2)
N(2) .3681(6) .2337(5) .4030(3)
N(6) .4572(7) .2136(5) .5552(3)
C(1) .3147(8) .2071(7) .3362(4)
C(3) .3270(10) .3518(7) .4388(5)
C(4) .2540(10) .3157(9) .4993(5)
C(5) .3231(8) .2169(7) .5578(4)
C(7) .5380(10) .2750(7) .6059(4)
C(8) .3525(8) .0990(6) .2920(4)
C(9) .4682(8) .0324(7) .3141(4)
C(10) .5034(9) -.0610(7) .2644(4)
C(11) .4160(10) -.0938(8) .1997(4)
C(12) .3000(10) -.0317(8) .1788(4)
C(13) .2717(8) .0658(7) .2248(4)
C(14) .6712(8) .3005(6) .6034(4)
C(15) .7133(8) .2914(6) .5333(4)
C(16) .8379(8) .3370(7) .5317(5)
C(17) .9164(8) .3820(8) .5966(6)
C(18) .8770(10) .3870(9) .6637(5)
C(19) .7540(10) .3510(8) .6664(5)
H(1) .2451 .2607 .3129
H(3A) .4010 .4009 .4607
H(3B) .2735 .4029 .4016
H(4A) .2387 .3929 .5254
H(4B) .1734 .2791 .4758
H(5A) .2871 .1327 .5465
H(5B) .3127 .2420 .6068
H(7) .5076 .3062 .6487
H(10) .5859 -.1006 .2751
H(11) .4371 -.1621 .1688
H(12) .2408 -.0552 .1341
H(13) .1936 .1126 .2101
H(16) .8685 .3366 .4857
H(17) 1.0010 .4106 .5943
H(18) .9340 .4153 .7081
H(19) .7233 .3607 .7123
S(1) .9326(3) .5705(2) .87940(10)
O(4) .8652(7) .6169(6) .8050(4)
C(20) 1.0900(10) .5270(10) .8701(6)
C(21) .8730(10) .4120(10) .8911(6)
H(20A) 1.1367 .4964 .9172
H(20B) 1.0860 .4595 .8335
H(20C) 1.1325 .6004 .8545
H(21A) .7828 .4159 .8893
H(21B) .8899 .3569 .8518
H(21C) .9145 .3777 .9385
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O(1) Mn(1) O(2) . 87.0(2) yes
O(1) Mn(1) O(3) . 95.2(2) yes
O(1) Mn(1) O(3) 2_656 94.7(2) yes
O(1) Mn(1) N(2) . 88.1(2) yes
O(1) Mn(1) N(6) . 170.3(2) yes
O(2) Mn(1) O(3) . 93.0(2) yes
O(2) Mn(1) O(3) 2_656 175.2(2) yes
O(3) Mn(1) O(3) 2_656 82.4(2) yes
Mn(1) O(3) Mn(1) 2_656 97.6(2) yes
Mn(1) N(6) C(5) . 116.9(5) yes
Mn(1) N(6) C(7) . 123.5(6) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mn(1) Mn(1) 2_656 2.736(2) yes
Mn(1) O(1) . 1.904(5) yes
Mn(1) O(2) . 1.942(5) yes
Mn(1) O(3) . 1.804(5) yes
Mn(1) O(3) 2_656 1.832(5) yes
Mn(1) N(2) . 2.060(6) yes
Mn(1) N(6) . 2.006(6) yes
C(1) H(1) . .950 no
C(3) H(3A) . .950 no
C(3) H(3B) . .949 no
C(4) H(4A) . .951 no
C(4) H(4B) . .950 no
C(5) H(5A) . .950 no
C(5) H(5B) . .949 no
C(7) H(7) . .950 no
C(10) H(10) . .948 no
C(11) H(11) . .950 no
C(12) H(12) . .951 no
C(13) H(13) . .948 no
C(16) H(16) . .948 no
C(17) H(17) . .951 no
C(18) H(18) . .951 no
C(19) H(19) . .951 no
C(20) H(20A) . .950 no
C(20) H(20B) . .951 no
C(20) H(20C) . .951 no
C(21) H(21A) . .948 no
C(21) H(21B) . .951 no
C(21) H(21C) . .950 no
