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#$Date: 2013-12-28 13:58:47 +0000 (Sat, 28 Dec 2013) $
#$Revision: 91933 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/34/2003444.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_2003444
loop_
_publ_author_name
'Horwitz, C. P.'
'Dailey, G. C.'
'Tham, F. S.'
_publ_section_title
;
 Aquachloro[bis(5-chlorosalicylidene)ethylenediaminato]manganese(III)
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              815
_journal_page_last               817
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         '[Mn Cl (C16 H12 Cl2 N2 O2 )(H2 O )]'
_chemical_formula_sum            'C16 H14 Cl3 Mn N2 O3'
_chemical_formula_weight         443.6
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           'IntTabIV Table 2.2B'
_cell_angle_alpha                90.0
_cell_angle_beta                 115.40(1)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   13.428(2)
_cell_length_b                   11.780(2)
_cell_length_c                   12.318(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      24.66
_cell_measurement_theta_min      18.92
_cell_volume                     1760.1(5)
_diffrn_measurement_device       'Siemens R3m/V'
_diffrn_measurement_method       Wyckoff
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.1063
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2587
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        0.4
_diffrn_standards_interval_count 60
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    1.198
_exptl_absorpt_correction_T_max  0.7750
_exptl_absorpt_correction_T_min  0.7356
_exptl_absorpt_correction_type   'empirical (\y scans)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.674
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.25
_refine_diff_density_min         -0.19
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.0829
_refine_ls_hydrogen_treatment
' H atoms riding with O---H 0.85 and C---H 0.96\%A'
_refine_ls_number_parameters     226
_refine_ls_number_reflns         1902
_refine_ls_R_factor_obs          0.0311
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      'w = 1/[\s^2^(F) + 0.0007F^2^]'
_refine_ls_wR_factor_obs         0.0416
_reflns_number_observed          1902
_reflns_number_total             2313
_reflns_observed_criterion       F>4.0\s(F)
_[local]_cod_data_source_file    fg1002.cif
_[local]_cod_data_source_block   fg1002a
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
_[local]_cod_chemical_formula_sum_orig 'C16 H14 Cl3 Mn1 N2 O3 '
_cod_original_cell_volume        1760.5(5)
_cod_database_code               2003444
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2-y,1/2+z
-x,-y,-z
-x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Mn .0720(1) .2069(1) .0516(1) .041(1)
O(1) .0103(2) .0965(2) -.1208(2) .068(1)
Cl(1) .1356(1) .3568(1) .2197(1) .053(1)
C(1') .3163(3) .1078(3) .0979(3) .046(1)
C(2') .2567(3) .0518(3) .1531(3) .045(1)
C(3') .3016(3) -.0469(3) .2193(3) .051(1)
C(4') .4025(3) -.0869(3) .2330(3) .056(1)
C(5') .4617(3) -.0307(3) .1814(3) .055(1)
C(6') .4197(3) .0649(3) .1140(3) .054(1)
N(1'a) .1888(2) .2618(2) .0079(2) .042(1)
C(1'a) .2797(3) .2108(3) .0300(3) .050(1)
C(2'a) .1621(3) .3713(3) -.0558(3) .052(1)
O(2') .1606(2) .0879(2) .1459(2) .049(1)
Cl(2) .5917(1) -.0805(1) .2039(1) .072(1)
C(1") -.1812(3) .3008(3) -.0297(3) .042(1)
C(2") -.1464(3) .2044(3) .0447(3) .041(1)
C(3") -.2181(3) .1564(3) .0879(3) .046(1)
C(4") -.3200(3) .2030(3) .0594(3) .052(1)
C(5") -.3538(3) .2979(3) -.0140(3) .051(1)
C(6") -.2868(3) .3459(3) -.0591(3) .049(1)
N(1"a) -.0167(2) .3265(2) -.0624(2) .042(1)
C(1"a) -.1158(3) .3543(3) -.0834(3) .046(1)
C(2"a) .0382(3) .3767(3) -.1315(3) .052(1)
O(2") -.0493(2) .1546(2) .0748(2) .045(1)
Cl(3) -.4846(1) .3561(1) -.0516(1) .072(1)
H1a .0449 .0969 -.1646 .080
H1b .0121 .0245 -.1152 .080
H3'a .2614 -.0873 .2555 .080
H4'a .4323 -.1545 .2791 .080
H6'a .4608 .1026 .0773 .080
H1'a .3272 .2442 -.0012 .080
H2'a .1995 .3776 -.1067 .080
H2'b .1856 .4328 .0008 .080
H3"a -.1956 .0902 .1380 .080
H4"a -.3677 .1700 .0906 .080
H6"a -.3117 .4110 -.1107 .080
H1"a -.1494 .4150 -.1393 .080
H2"a .0184 .3359 -.2053 .080
H2"b .0155 .4543 -.1506 .080
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
O(1) Mn Cl(1) 170.10(10) yes
Cl(1) Mn N(1'a) 88.10(10) yes
Cl(1) Mn O(2') 96.40(10) yes
O(1) Mn N(1"a) 83.10(10) yes
N(1'a) Mn N(1"a) 83.10(10) yes
O(1) Mn O(2") 87.90(10) yes
N(1'a) Mn O(2") 173.60(10) yes
N(1"a) Mn O(2") 92.50(10) yes
O(1) Mn O(2') 91.70(10) yes
N(1'a) Mn O(2') 92.60(10) yes
Cl(1) Mn N(1"a) 88.50(10) yes
O(2') Mn N(1"a) 173.40(10) yes
Cl(1) Mn O(2") 96.50(10) yes
O(2') Mn O(2") 91.30(10) yes
O(1) Mn N(1'a) 87.00(10) yes
C(2') C(1') C(1'a) 123.4(3) no
C(1') C(2') C(3') 118.5(3) no
C(3') C(2') O(2') 118.0(4) no
C(3') C(4') C(5') 120.7(3) no
C(4') C(5') Cl(2) 120.0(3) no
C(1') C(6') C(5') 120.3(4) no
Mn N(1'a) C(2'a) 113.1(2) no
C(1') C(1'a) N(1'a) 125.3(4) no
Mn O(2') C(2') 128.4(2) no
C(2") C(1") C(1"a) 123.4(3) no
C(1") C(2") C(3") 118.7(3) no
C(3") C(2") O(2") 117.8(3) no
C(3") C(4") C(5") 120.1(4) no
C(4") C(5") Cl(3) 120.0(3) no
C(1") C(6") C(5") 120.3(3) no
Mn N(1"a) C(2"a) 113.5(2) no
C(1") C(1"a) N(1"a) 125.1(3) no
Mn O(2") C(2") 128.7(2) no
C(2') C(1') C(6') 119.4(3) no
C(6') C(1') C(1'a) 117.1(4) no
C(1') C(2') O(2') 123.6(3) no
C(2') C(3') C(4') 120.7(4) no
C(4') C(5') C(6') 120.3(4) no
C(6') C(5') Cl(2) 119.7(3) no
Mn N(1'a) C(1'a) 125.8(3) no
C(1'a) N(1'a) C(2'a) 121.1(3) no
N(1'a) C(2'a) C(2"a) 108.4(3) no
C(2") C(1") C(6") 119.3(4) no
C(6") C(1") C(1"a) 117.2(3) no
C(1") C(2") O(2") 123.4(3) no
C(2") C(3") C(4") 120.9(3) no
C(4") C(5") C(6") 120.7(3) no
C(6") C(5") Cl(3) 119.3(3) no
Mn N(1"a) C(1"a) 125.3(3) no
C(1"a) N(1"a) C(2"a) 121.0(3) no
C(2'a) C(2"a) N(1"a) 108.5(3) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
C(1') C(2') 1.415(6) no
C(1') C(1'a) 1.435(5) no
C(2') O(2') 1.324(5) no
C(4') C(5') 1.381(6) no
C(5') Cl(2) 1.748(4) no
C(1") C(2") 1.407(4) no
C(1") C(1"a) 1.451(6) no
C(2") O(2") 1.329(4) no
C(4") C(5") 1.386(5) no
C(5") Cl(3) 1.752(4) no
C(1') C(6') 1.410(5) no
C(2') C(3') 1.400(5) no
C(3') C(4') 1.375(6) no
C(5') C(6') 1.369(5) no
C(2'a) C(2"a) 1.520(5) no
C(1") C(6") 1.409(5) no
C(2") C(3") 1.404(6) no
C(3") C(4") 1.373(5) no
C(5") C(6") 1.366(6) no
Mn O(1) 2.319(3) yes
Mn N(1'a) 1.973(3) yes
Mn N(1"a) 1.986(2) yes
Mn Cl(1) 2.5720(10) yes
Mn O(2') 1.883(2) yes
Mn O(2") 1.874(3) yes
N(1'a) C(1'a) 1.280(5) yes
N(1"a) C(1"a) 1.285(5) yes
N(1"a) C(2"a) 1.468(5) yes
N(1'a) C(2'a) 1.472(4) yes
_journal_paper_doi 10.1107/S0108270194012308