#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2003444.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2003444
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  51
_journal_year         1995
_journal_page_first    	815
_journal_page_last    	817
_publ_section_title
;
Aquachloro[bis(5-chlorosalicylidene)ethylenediaminato]manganese(III)
;
_chemical_formula_moiety    	'[Mn Cl (C16 H12 Cl2 N2 O2 )(H2 O )]'
_chemical_formula_sum            'C16 H14 Cl3 Mn N2 O3'
_[local]_cod_chemical_formula_sum_orig 'C16 H14 Cl3 Mn1 N2 O3 '
_chemical_formula_weight    	443.6
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
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'
_cell_length_a    	13.428(2)
_cell_length_b    	11.780(2)
_cell_length_c    	12.318(2)
_cell_angle_alpha    	90.0
_cell_angle_beta    	115.40(1)
_cell_angle_gamma    	90.0
_cell_volume    	1760.5(5)
_cell_formula_units_Z    	4
_exptl_crystal_density_diffrn    	1.674
_exptl_crystal_density_meas    	?
_diffrn_radiation_type    	'Mo K\a'
_diffrn_radiation_wavelength    	0.71069
_cell_measurement_reflns_used    	25
_cell_measurement_theta_min    	18.92
_cell_measurement_theta_max    	24.66
_exptl_absorpt_coefficient_mu    	1.198
_cell_measurement_temperature    	294
_exptl_crystal_description    	'prism'
_exptl_crystal_size_max    	0.28
_exptl_crystal_size_mid    	0.18
_exptl_crystal_size_min    	0.13
_exptl_crystal_size_rad    	?
_exptl_crystal_colour    	'black'
_chemical_compound_source    	?
_diffrn_measurement_device    	'Siemens R3m/V'
_diffrn_measurement_method    	'Wyckoff'
_exptl_absorpt_correction_type    	'empirical (\y scans)'
_exptl_absorpt_correction_T_min    	0.7356
_exptl_absorpt_correction_T_max    	0.7750
_diffrn_reflns_number    	2587
_reflns_number_total    	2313
_reflns_number_observed    	1902
_reflns_observed_criterion    	F>4.0\s(F)
_diffrn_reflns_av_R_equivalents    	0.1063
_diffrn_reflns_theta_max    	27.5
_diffrn_reflns_limit_h_min    	-14
_diffrn_reflns_limit_h_max    	13
_diffrn_reflns_limit_k_min    	-12
_diffrn_reflns_limit_k_max    	0
_diffrn_reflns_limit_l_min    	0
_diffrn_reflns_limit_l_max    	13
_diffrn_standards_number    	4
_diffrn_standards_interval_count    	60
_diffrn_standards_interval_time    	?
_diffrn_standards_decay_%    	0.4
_refine_ls_structure_factor_coef    	F
_refine_ls_R_factor_obs    	0.0311
_refine_ls_wR_factor_obs    	0.0416
_refine_ls_goodness_of_fit_obs    	1.0829
_refine_ls_number_reflns    	1902
_refine_ls_number_parameters    	226
_refine_ls_hydrogen_treatment
; H atoms riding with O---H 0.85 and C---H 0.96\%A
;
_refine_ls_weighting_scheme    	'w = 1/[\s^2^(F) + 0.0007F^2^]'
_refine_ls_shift/esd_max    	0.001
_refine_diff_density_max    	0.25
_refine_diff_density_min    	-0.19
_refine_ls_extinction_method    	'none'
_refine_ls_extinction_coef    	?
_atom_type_scat_source    	'IntTabIV Table 2.2B'
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
_cod_database_code 2003444