#------------------------------------------------------------------------------
#$Date: 2015-04-02 12:22:18 +0100 (Thu, 02 Apr 2015) $
#$Revision: 134621 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/35/2003593.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_2003593
loop_
_publ_author_name
'Engelhardt, L. M.'
'Reynolds, P. A.'
'Sobolev, A. N.'
_publ_section_title
;
 Reconciling the Crystal Structure of [Ru(NH~3~)~6~]Cl~3~ with its ESR
 Properties
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1045
_journal_page_last               1047
_journal_paper_doi               10.1107/S0108270194009522
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'H18 Cl3 N6 Ru1'
_chemical_formula_sum            'Cl3 H18 N6 Ru'
_chemical_formula_weight         309.6
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_type_scat_source           IntTabC
_cell_angle_alpha                90.
_cell_angle_beta                 113.10(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            12
_cell_length_a                   12.705(4)
_cell_length_b                   21.680(6)
_cell_length_c                   13.013(4)
_cell_measurement_reflns_used    12
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19
_cell_measurement_theta_min      16
_cell_volume                     3297.0(18)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3154
_diffrn_reflns_theta_max         25.05
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.096
_exptl_absorpt_correction_T_max  0.59
_exptl_absorpt_correction_T_min  0.48
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.87
_exptl_crystal_density_meas      1.85(1)
_exptl_crystal_description       block
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.460
_refine_diff_density_min         -0.417
_refine_ls_extinction_coef       '\c = 0.00038(4)'
_refine_ls_extinction_method
' secondary, F~c~* = kF~c~(1 + 0.001\cF~c~^2^\l^3^/sin2\q)^1/4^'
_refine_ls_goodness_of_fit_obs   1.179
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     152
_refine_ls_number_reflns         2658
_refine_ls_R_factor_obs          0.0271
_refine_ls_shift/esd_max         0.002
_refine_ls_structure_factor_coef Fsqd
_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_wR_factor_obs         0.0695
_reflns_number_observed          2658
_reflns_number_total             3154
_reflns_observed_criterion       I>2\s(I)
_[local]_cod_data_source_file    oh1062.cif
_[local]_cod_data_source_block   oh1062a
_[local]_cod_cif_authors_sg_H-M  'C 2/m'
_[local]_cod_chemical_formula_sum_orig 'H18 Cl3 N6 Ru1'
_cod_original_cell_volume        3297(2)
_cod_database_code               2003593
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
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
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
N(11) Ru(1) N(12) . 88.9(2) yes
N(21) Ru(2) N(22) . 90.80(10) yes
N(22) Ru(2) N(22) 2_555 87.8(2) yes
N(31) Ru(3) N(32) . 90.5(2) yes
N(31) Ru(3) N(33) . 89.70(10) yes
N(32) Ru(3) N(33) . 90.30(10) yes
N(31) Ru(3) N(31) 4_556 89.9(2) yes
N(33) Ru(3) N(31) 4_556 89.00(10) yes
N(33) Ru(3) N(33) 4_556 178.1(2) yes
N(32) Ru(3) N(31) 4_556 179.20(10) yes
N(32) Ru(3) N(33) 4_556 91.00(10) yes
N(41) Ru(4) N(42) . 88.6(2) yes
N(41) Ru(4) N(43) . 89.2(2) yes
N(42) Ru(4) N(43) . 89.7(2) yes
N(41) Ru(4) N(41) 4_655 91.0(2) yes
N(42) Ru(4) N(41) 4_655 90.9(2) yes
N(42) Ru(4) N(42) 4_655 179.3(3) yes
N(43) Ru(4) N(41) 4_655 179.4(2) yes
N(43) Ru(4) N(42) 4_655 90.8(2) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Ru(1) N(11) 2.102(4) yes
Ru(1) N(12) 2.088(4) yes
Ru(1) N(13) 2.089(5) yes
Ru(2) N(21) 2.092(4) yes
Ru(2) N(22) 2.093(3) yes
Ru(3) N(31) 2.087(3) yes
Ru(3) N(32) 2.097(3) yes
Ru(3) N(33) 2.097(3) yes
Ru(4) N(41) 2.082(3) yes
Ru(4) N(42) 2.081(4) yes
Ru(4) N(43) 2.092(3) yes