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#$Date: 2011-09-10 06:16:28 +0300 (Sat, 10 Sep 2011) $
#$Revision: 25271 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2010581.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_2010581
loop_
_publ_author_name
'Zhang, Cungen'
'Wu, Dan'
'Sun, Jie'
'Kong, Xiangfu'
_publ_section_title
;
Bis[3-(salicylideneamino-O,N)propanolato]manganese(III)
perchlorate
;
_journal_issue 1
_journal_name_full 'Acta Crystallographica Section C'
_journal_page_first e10
_journal_page_last e11
_journal_volume 56
_journal_year 2000
_chemical_formula_iupac '[Mn (C10 H12 N O2)2] Cl O4'
_chemical_formula_moiety 'C20 H24 Mn N2 O4 1+, Cl O4 1-'
_chemical_formula_sum 'C20 H24 Cl Mn N2 O8'
_chemical_formula_weight 510.81
_chemical_name_systematic
; [Bis-(salicylaldeneamino-3-
propanolato)manganese(III)] perchlorate
;
_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'
_cell_angle_alpha 90.00
_cell_angle_beta 110.62(2)
_cell_angle_gamma 90.00
_cell_formula_units_Z 4
_cell_length_a 18.359(4)
_cell_length_b 6.8980(10)
_cell_length_c 18.256(4)
_cell_measurement_reflns_used 20
_cell_measurement_temperature 293(2)
_cell_measurement_theta_max 19.58
_cell_measurement_theta_min 13.34
_cell_volume 2163.8(8)
_computing_cell_refinement 'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1992)
;
_computing_data_reduction
'TEXSAN PROCESS (Molecular Structure Corporation, 1985)'
_computing_publication_material
'TEXSAN FINISH (Molecular Structure Corporation, 1985)'
_computing_structure_refinement
'TEXSAN LS (Molecular Structure Corporation, 1985)'
_computing_structure_solution 'SAPI91 (Fan, 1991)'
_diffrn_ambient_temperature 293(2)
_diffrn_measurement_device 'Rigaku AFC-7R'
_diffrn_measurement_method \w/2\q
_diffrn_radiation_monochromator graphite
_diffrn_radiation_source 'normal-focus sealed tube'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength .7107
_diffrn_reflns_av_R_equivalents .028
_diffrn_reflns_limit_h_max 23
_diffrn_reflns_limit_h_min -23
_diffrn_reflns_limit_k_max 8
_diffrn_reflns_limit_k_min -8
_diffrn_reflns_limit_l_max 23
_diffrn_reflns_limit_l_min -23
_diffrn_reflns_number 2604
_diffrn_reflns_theta_max 27.5
_diffrn_standards_decay_% .02
_diffrn_standards_interval_count 200
_diffrn_standards_number 3
_exptl_absorpt_coefficient_mu .784
_exptl_absorpt_correction_T_max .855
_exptl_absorpt_correction_T_min .804
_exptl_absorpt_correction_type empirical
_exptl_absorpt_process_details
'azimuthal scans (TEXSAN; Molecular Structure Corporation, 1985)'
_exptl_crystal_colour green
_exptl_crystal_density_diffrn 1.568
_exptl_crystal_density_meas 1.57
_exptl_crystal_density_method
'flotation in 1,2-dibromoethane and cyclohexane'
_exptl_crystal_description prismatic
_exptl_crystal_F_000 1056
_exptl_crystal_size_max .30
_exptl_crystal_size_mid .20
_exptl_crystal_size_min .20
_refine_diff_density_max .41
_refine_diff_density_min -.27
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.52
_refine_ls_hydrogen_treatment noref
_refine_ls_matrix_type full
_refine_ls_number_parameters 147
_refine_ls_number_reflns 1598
_refine_ls_number_restraints 0
_refine_ls_R_factor_gt .039
_refine_ls_shift/su_max .028
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details 'w = 1/[\s^2^(F~o~)]'
_refine_ls_weighting_scheme sigma
_refine_ls_wR_factor_ref .048
_reflns_number_gt 1598
_reflns_number_total 2604
_reflns_threshold_expression I>3\s(I)
_[local]_cod_data_source_file qb0160.cif
_[local]_cod_data_source_block I
_[local]_cod_cif_authors_sg_H-M 'C 2/c'
_[local]_cod_chemical_formula_sum_orig 'C20 H24 Cl Mn N2 O8 '
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.
Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana
;
_cod_original_cell_volume 2163.8(9)
_cod_database_code 2010581
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z+1/2'
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Mn .0320(3) .0279(3) .0267(3) .0010(3) .0101(2) -.0038(3)
Cl .0452(7) .0571(8) .0379(6) .0000 .0087(5) .0000
O1 .0380(10) .0370(10) .0430(10) .0040(10) .0169(10) -.0030(10)
O2 .0440(10) .0460(10) .0350(10) .0090(10) .0110(10) .0040(10)
O3 .102(3) .111(3) .105(3) .047(2) .026(2) -.024(2)
O4 .065(2) .154(3) .091(2) .013(2) .028(2) .072(2)
N .0390(10) .0330(10) .0300(10) .0040(10) .0110(10) -.0030(10)
C1 .029(2) .043(2) .031(2) .0010(10) .0060(10) .0030(10)
C2 .040(2) .058(2) .036(2) .006(2) .0090(10) -.001(2)
C3 .035(2) .084(3) .037(2) .000(2) .012(2) .014(2)
C4 .043(2) .061(3) .062(2) -.007(2) .014(2) .022(2)
C5 .046(2) .040(2) .056(2) .002(2) .008(2) .003(2)
C6 .033(2) .039(2) .044(2) .0040(10) .0110(10) .005(2)
C7 .040(2) .031(2) .047(2) .0030(10) .011(2) -.006(2)
C8 .055(2) .040(2) .037(2) .001(2) .019(2) -.0130(10)
C9 .050(2) .072(3) .026(2) .003(2) .010(2) -.012(2)
C10 .049(2) .062(2) .034(2) .006(2) .014(2) .008(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_attached_atom
Mn .7500 .2500 .5000 .0289 Uani Mn
Cl .5000 .6087(2) .2500 .0483 Uani Cl
O1 .65990(10) .2311(3) .52520(10) .0386 Uani O
O2 .68570(10) .4088(3) .38440(10) .0424 Uani O
O3 .4362(2) .7187(5) .2511(2) .1085 Uani O
O4 .5251(2) .4928(6) .3176(2) .1033 Uani O
N .7157(2) .0120(4) .43150(10) .0343 Uani N
C1 .6288(2) .0655(5) .5387(2) .0355 Uani C
C2 .5859(2) .0678(6) .5888(2) .0457 Uani C
C3 .5525(2) -.0984(7) .6031(2) .0523 Uani C
C4 .5589(2) -.2720(6) .5683(2) .0567 Uani C
C5 .5989(2) -.2775(5) .5176(2) .0499 Uani C
C6 .6356(2) -.1106(5) .5028(2) .0394 Uani C
C7 .6711(2) -.1191(5) .4440(2) .0401 Uani C
C8 .7342(2) -.0039(5) .3591(2) .0430 Uani C
C9 .6824(2) .1322(6) .2973(2) .0504 Uani C
C10 .6999(2) .3465(6) .3149(2) .0487 Uani C
H1 .5808 .1862 .6078 .0647 Uiso H
H2 .5266 -.0856 .6376 .0647 Uiso H
H3 .5353 -.3799 .5767 .0647 Uiso H
H4 .6034 -.3884 .4917 .0647 Uiso H
H5 .6534 -.2289 .4073 .0647 Uiso H
H6 .7241 -.1299 .3408 .0647 Uiso H
H7 .7896 .0324 .3704 .0647 Uiso H
H8 .6279 .1140 .2919 .0647 Uiso H
H9 .6890 .1110 .2499 .0647 Uiso H
H10 .6670 .4357 .2705 .0647 Uiso H
H11 .7567 .3810 .3262 .0647 Uiso H
H12 .6365 .4079 .3747 .0647 Uiso H
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C .003 .002 'International Tables'
H .000 .000 'International Tables'
O .011 .006 'International Tables'
N .006 .003 'International Tables'
Mn .337 .728 'International Tables'
Cl .148 .159 'International Tables'
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
O1 Mn O2 . 92.65(9) yes
O1 Mn N . 89.17(10) yes
O2 Mn N . 82.63(10) yes
O3 Cl O3 2_655 114.5(4) no
O3 Cl O4 . 108.2(2) no
O3 Cl O4 2_655 107.7(2) no
O4 Cl O4 2_655 110.6(4) no
Mn O1 C1 . 125.2(2) yes
Mn O2 C10 . 118.1(2) yes
Mn N C7 . 122.4(2) yes
Mn N C8 . 119.5(2) yes
C7 N C8 . 117.8(3) no
O1 C1 C2 . 119.0(3) no
O1 C1 C6 . 122.5(3) no
C2 C1 C6 . 118.4(3) no
C1 C2 C3 . 120.5(3) no
C2 C3 C4 . 121.6(3) no
C3 C4 C5 . 119.2(3) no
C4 C5 C6 . 120.9(3) no
C1 C6 C5 . 119.3(3) no
C1 C6 C7 . 121.4(3) no
C5 C6 C7 . 118.9(3) no
N C7 C6 . 125.8(3) no
N C8 C9 . 109.7(3) no
C8 C9 C10 . 114.4(3) no
O2 C10 C9 . 112.6(3) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Mn O1 1.871(2) yes
Mn O2 2.300(2) yes
Mn N 2.026(3) yes
Cl O3 1.402(3) no
Cl O4 1.405(3) no
O1 C1 1.339(4) no
O2 C10 1.447(4) no
N C7 1.293(4) yes
N C8 1.480(4) yes
C1 C2 1.401(5) no
C1 C6 1.406(4) no
C2 C3 1.367(5) no
C3 C4 1.379(6) no
C4 C5 1.369(5) no
C5 C6 1.408(5) no
C6 C7 1.439(4) no
C8 C9 1.518(5) no
C9 C10 1.523(6) no