#------------------------------------------------------------------------------
#$Date: 2009-11-14 13:09:05 +0000 (Sat, 14 Nov 2009) $
#$Revision: 846 $
#$URL: svn://www.crystallography.net/cod/cif/2/2003593.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_2003593
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  51
_journal_year         1995
_journal_page_first    	1045
_journal_page_last    	1047
_publ_section_title
;
Reconciling the Crystal Structure of [Ru(NH~3~)~6~]Cl~3~ with its ESR
Properties
;
_chemical_formula_moiety    	'H18 Cl3 N6 Ru1'
_chemical_formula_sum    	'H18 Cl3 N6 Ru1'
_chemical_formula_weight    	309.6
loop_
    _symmetry_equiv_pos_as_xyz
    'x,y,z'
    'x,-y,z'
    '-x,-y,-z'
    '-x,y,-z'
    '1/2+x,1/2+y,z'
    '1/2+x,1/2-y,z'
    '1/2-x,1/2-y,-z'
    '1/2-x,1/2+y,-z'
_symmetry_space_group_name_H-M    	'C 2/m'
_cell_length_a    	12.705(4)
_cell_length_b    	21.680(6)
_cell_length_c    	13.013(4)
_cell_angle_alpha    	90.
_cell_angle_beta    	113.10(2)
_cell_angle_gamma    	90.
_cell_volume    	3297(2)
_cell_formula_units_Z    	12
_exptl_crystal_density_diffrn    	1.87
_exptl_crystal_density_meas    	1.85(1)
_diffrn_radiation_type    	'MoK\a'
_diffrn_radiation_wavelength    	0.71073
_cell_measurement_reflns_used    	12
_cell_measurement_theta_min    	16
_cell_measurement_theta_max    	19
_exptl_absorpt_coefficient_mu    	2.096
_cell_measurement_temperature    	293(2)
_exptl_crystal_description    	'block'
_exptl_crystal_size_max    	0.35
_exptl_crystal_size_mid    	0.30
_exptl_crystal_size_min    	0.20
_exptl_crystal_size_rad    	?
_exptl_crystal_colour    	'colourless'
_chemical_compound_source    	?
_diffrn_measurement_device    	'Siemens P4'
_diffrn_measurement_method    	'\w/2\q'
_exptl_absorpt_correction_type    	'empirical'
_exptl_absorpt_correction_T_min    	0.48
_exptl_absorpt_correction_T_max    	0.59
_diffrn_reflns_number    	3154
_reflns_number_total    	3154
_reflns_number_observed    	2658
_reflns_observed_criterion    	I>2\s(I)
_diffrn_reflns_av_R_equivalents    	?
_diffrn_reflns_theta_max    	25.05
_diffrn_reflns_limit_h_min    	-15
_diffrn_reflns_limit_h_max    	13
_diffrn_reflns_limit_k_min    	0
_diffrn_reflns_limit_k_max    	25
_diffrn_reflns_limit_l_min    	0
_diffrn_reflns_limit_l_max    	15
_diffrn_standards_number    	3
_diffrn_standards_interval_count    	100
_diffrn_standards_interval_time    	?
_diffrn_standards_decay_%    	1
_refine_ls_structure_factor_coef    	Fsqd
_refine_ls_R_factor_obs    	0.0271
_refine_ls_wR_factor_obs    	0.0695
_refine_ls_goodness_of_fit_obs    	1.179
_refine_ls_number_reflns    	2658
_refine_ls_number_parameters    	152
_refine_ls_hydrogen_treatment    	'refxyz'
_refine_ls_weighting_scheme
;1/[\s^2^(F~o~^2^) + (0.0297)^2^ + 7.1533P] where
P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_shift/esd_max    	0.002
_refine_diff_density_max    	0.460
_refine_diff_density_min    	-0.417
_refine_ls_extinction_method
; secondary, F~c~* = kF~c~(1 + 0.001\cF~c~^2^\l^3^/sin2\q)^1/4^
;
_refine_ls_extinction_coef    	'\c = 0.00038(4)'
_atom_type_scat_source    	'IntTabC'
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    Ru(1) .0 .0 .0 .0217(1)
    Ru(2) .5 .0 .5 .0208(1)
    Ru(3) .0 .16567(1) .5 .0216(1)
    Ru(4) .5 .17170(2) .0 .0230(1)
    Cl(1) .0993(1) .0 .3745(1) .0400(3)
    Cl(2) .3625(1) .0 .0541(1) .0434(3)
    Cl(3) .6918(1) .0 .3094(1) .0377(3)
    Cl(4) .62819(8) .18792(5) .35736(8) .0460(2)
    Cl(5) .86846(9) .17109(5) .13694(9) .0530(3)
    Cl(6) .25903(8) .13608(5) .24876(7) .0473(2)
    N(11) -.0888(4) .0 .1064(4) .050(1)
    N(12) .1537(3) .0 .1407(3) .052(1)
    N(13) .0 .0964(2) .0 .075(2)
    N(21) .4410(3) .0 .3256(3) .045(1)
    N(22) .3790(3) .0670(1) .4939(3) .045(1)
    N(31) .0959(3) .0975(2) .6103(3) .057(1)
    N(32) .0973(3) .2346(2) .6091(3) .053(1)
    N(33) .1152(3) .1641(1) .4206(3) .046(1)
    N(41) .5990(4) .1044(2) .1095(3) .065(1)
    N(42) .3922(3) .1711(2) .0861(4) .079(1)
    N(43) .6002(3) .2395(2) .1089(3) .061(1)
    H(111) -.0393 .0 .1780 .079
    H(112) -.1343 .0336 .0889 .079
    H(121) .2124 .0 .1188 .078
    H(122) .1569 .0336 .1826 .078
    H(131) -.0362 .1105 .0425 .120
    H(132) -.0370 .1105 -.0701 .120
    H(133) .0732 .1094 .0276 .120
    H(211) .5046 .0 .3110 .072
    H(212) .3984 .0341 .2966 .072
    H(221) .3469 .0785 .4216 .068
    H(222) .4127 .0995 .5383 .068
    H(223) .3262 .0515 .5174 .068
    H(311) .0497 .0675 .6166 .087
    H(312) .1343 .1137 .6788 .087
    H(313) .1450 .0822 .5827 .087
    H(321) .1410 .2181 .6759 .081
    H(322) .0505 .2625 .6205 .081
    H(323) .1411 .2530 .5781 .081
    H(331) .1856 .1672 .4746 .070
    H(332) .1028 .1959 .3728 .070
    H(333) .1091 .1289 .3819 .070
    H(411) .6236 .1164 .1812 .102
    H(412) .6547 .0950 .0862 .102
    H(413) .5531 .0710 .0953 .102
    H(421) .4174 .1981 .1431 .123
    H(422) .3882 .1331 .1120 .123
    H(423) .3213 .1829 .0404 .123
    H(431) .6494 .2535 .0801 .095
    H(432) .6425 .2212 .1739 .095
    H(433) .5573 .2707 .1177 .095