#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/36/2003699.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_2003699
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  51
_journal_year        1995
_journal_page_first    	1268
_journal_page_last    	1269
_publ_section_title
;
trans-Diaqua(bipyridyl)(salicylato)manganese(III)
Perchlorate Monohydrate
;
_chemical_formula_sum            'C17 H18 Cl Mn N2 O10'
_[local]_cod_chemical_formula_sum_orig 'C17 H18 Cl1 Mn1 N2 O10'
_chemical_formula_weight    	500.73
loop_
    _symmetry_equiv_pos_as_xyz
    'x,y,z'
    '-x,-y,-z'
_symmetry_space_group_name_H-M    	'P -1'
_cell_length_a    	7.611(2)
_cell_length_b    	11.808(2)
_cell_length_c    	12.609(2)
_cell_angle_alpha    	103.86(1)
_cell_angle_beta    	103.12(1)
_cell_angle_gamma    	103.48(1)
_cell_volume    	1020.9(4)
_cell_formula_units_Z    	2
_exptl_crystal_density_diffrn    	1.629
_exptl_crystal_density_meas    	?
_diffrn_radiation_type    	'MoK\a'
_diffrn_radiation_wavelength    	0.71073
_cell_measurement_reflns_used    	25
_cell_measurement_theta_min    	10.4
_cell_measurement_theta_max    	13.6
_exptl_absorpt_coefficient_mu    	0.8085
_cell_measurement_temperature    	294(1)
_exptl_crystal_description    	'Prismatic'
_exptl_crystal_size_max    	0.3
_exptl_crystal_size_mid    	0.2
_exptl_crystal_size_min    	0.2
_exptl_crystal_size_rad    	?
_exptl_crystal_colour    	'Deep green'
_chemical_compound_source    	?
_diffrn_measurement_device    	'Enraf-Nonius CAD-4'
_diffrn_measurement_method    	'\w/2\q'
_exptl_absorpt_correction_type    	'empirical (\y scans)'
_exptl_absorpt_correction_T_min    	0.9040
_exptl_absorpt_correction_T_max    	0.9999
_diffrn_reflns_number    	3751
_reflns_number_total    	3373
_reflns_number_observed    	2695
_reflns_observed_criterion    	I>3\s(I)
_diffrn_reflns_av_R_equivalents    	0.029
_diffrn_reflns_theta_max    	25
_diffrn_reflns_limit_h_min    	-9
_diffrn_reflns_limit_h_max    	9
_diffrn_reflns_limit_k_min    	0
_diffrn_reflns_limit_k_max    	14
_diffrn_reflns_limit_l_min    	-15
_diffrn_reflns_limit_l_max    	15
_diffrn_standards_number    	3
_diffrn_standards_interval_count    	?
_diffrn_standards_interval_time    	60
_diffrn_standards_decay_%    	1.79
_refine_ls_structure_factor_coef    	F
_refine_ls_R_factor_obs    	0.044
_refine_ls_wR_factor_obs    	0.048
_refine_ls_goodness_of_fit_obs    	1.094
_refine_ls_number_reflns    	2695
_refine_ls_number_parameters    	280
_refine_ls_hydrogen_treatment    	'noref'
_refine_ls_weighting_scheme    	'unit'
_refine_ls_shift/esd_max    	0.01
_refine_diff_density_max    	0.21
_refine_diff_density_min    	-0.14
_refine_ls_extinction_method    	'none'
_refine_ls_extinction_coef    	?
_atom_type_scat_source    	'IntTabIV'
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_B_iso_or_equiv
    Mn .78205(9) .01646(6) .79932(5) 2.40(1)
    O1 1.0091(4) -0.0716(3) .7897(3) 3.90(8)
    O2 .5669(4) .1176(3) .7993(2) 3.80(7)
    O3 .8139(6) -0.3070(4) .6469(4) 6.9(1)
    Cl .6064(2) .3726(1) .6764(1) 4.20(3)
    O41 .652(1) .3583(5) .7846(5) 16.0(3)
    O42 .5383(9) .2571(5) .6018(5) 10.7(2)
    O43 .4888(8) .4383(6) .6845(9) 16.1(3)
    O44 .7689(6) .4405(4) .6620(5) 8.7(2)
    O12 .7594(4) -.0075(3) .9375(2) 2.96(6)
    C161 .6321(5) -.0858(3) .9581(3) 2.48(8)
    C106 .4834(5) -.1837(3) .8615(3) 2.46(8)
    C105 .3452(6) -.2656(4) .8865(4) 3.5(1)
    C104 .2066(7) -.3619(4) .8014(4) 4.3(1)
    C103 .2052(6) -.3795(4) .6881(4) 3.9(1)
    C102 .3386(6) -.3004(4) .6607(4) 3.3(1)
    C101 .4781(5) -.2003(4) .7464(3) 2.70(9)
    O13 .6393(4) -.0781(3) 1.0584(2) 3.20(7)
    O11 .6006(4) -.1280(3) .7109(2) 3.34(7)
    N201 .8314(4) .0703(3) .6638(3) 2.51(7)
    C202 .7382(6) .0066(4) .5538(3) 3.1(1)
    C203 .7820(7) .0477(4) .4662(4) 3.9(1)
    C204 .9264(7) .1541(5) .4932(4) 4.1(1)
    C205 1.0223(6) .2195(4) .6065(4) 3.6(1)
    C206 .9702(5) .1764(4) .6906(3) 2.62(9)
    C207 1.0575(6) .2395(4) .8142(3) 2.69(9)
    C209 1.0526(6) .2294(4) .9966(3) 3.2(1)
    C210 1.1845(7) .3429(4) 1.0472(4) 4.1(1)
    C211 1.2550(7) .4047(5) .9796(4) 4.7(1)
    C212 1.1924(7) .3533(4) .8621(4) 4.1(1)
    N208 .9877(4) .1796(3) .8820(3) 2.58(7)
    H202 .625 -.080 .543 4.0*
    H209 1.001 .194 1.040 4.0*
    H102 .331 -.307 .583 4.0*
    H203 .709 -.026 .375 4.0*
    H104 .081 -.419 .812 4.0*
    H204 .960 .195 .437 4.0*
    H210 1.207 .360 1.124 4.0*
    H103 .081 -.445 .624 4.0*
    H212 1.250 .389 .814 4.0*
    HW21 .584 .196 .793 4.0*
    H211 1.332 .500 1.000 4.0*
    HW22 .500 .108 .853 4.0*
    HW11 1.124 -.057 .830 4.0*
    HW31 .753 -.387 .626 4.0*
    H205 1.123 .303 .624 4.0*
    HW32 .712 -.276 .626 4.0*
    HW12 .956 -.084 .830 4.0*
    H105 .349 -.255 .964 4.5*
_cod_database_code 2003699