#------------------------------------------------------------------------------
#$Date: 2016-02-19 15:29:56 +0100 (vie 19 de feb de 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/61/2006188.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_2006188
loop_
_publ_author_name
'Belsky, Vitaly K.'
'Kokunova, Vera N.'
_publ_contact_author
;
      Prof. Vitaly K. Belsky
      L.Karpov Institute of Physical Chemistry
      10 Vorontsovo pole
      103064 Moscow
      Russia
;
_publ_section_title
;
 Pentaamminechlorocobalt(III) Hydroxotetranitronitrosylruthenate(III)
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              659
_journal_page_last               661
_journal_paper_doi               10.1107/S0108270196014631
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '[Co Cl(N H3)5 ]  [Ru (N O) (N O2)4 (O H)] '
_chemical_formula_structural     'H16 Cl Co N10 O10 Ru'
_chemical_formula_sum            'Cl Co H16 N10 O10 Ru'
_chemical_formula_weight         511.68
_chemical_name_systematic
;
[Chloro-penta(ammine)]cobalt(III) [(hydroxy)(nitroso)tetra(nitro)]ruthenoate
;
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 94.80(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.1070(10)
_cell_length_b                   17.653(4)
_cell_length_c                   14.448(3)
_cell_measurement_reflns_used    12
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      10
_cell_volume                     1552.1(5)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Nicolet P3'
_diffrn_measurement_method       θ-2θ
_diffrn_radiation_monochromator  'Nb filter'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0136
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            2313
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         2.31
_diffrn_standards_decay_%        0.4
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.283
_exptl_absorpt_correction_T_max  0.694
_exptl_absorpt_correction_T_min  0.640
_exptl_absorpt_correction_type   'numerical (SHELXTL; Sheldrick, 1981)'
_exptl_crystal_colour            crimson
_exptl_crystal_density_diffrn    2.190
_exptl_crystal_density_meas      ?
_exptl_crystal_description       rod
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.556
_refine_diff_density_min         -0.362
_refine_ls_extinction_coef       0.0044(4)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.088
_refine_ls_goodness_of_fit_obs   1.088
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         2303
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_restrained_S_obs      1.088
_refine_ls_R_factor_all          0.0198
_refine_ls_R_factor_obs          .0198
_refine_ls_shift/esd_max         0.275
_refine_ls_shift/esd_mean        0.012
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0349P)²+1.6445P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0557
_refine_ls_wR_factor_obs         .0557
_reflns_number_observed          2303
_reflns_number_total             2313
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            br1156.cif
_cod_data_source_block           global
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0349P)^2^+1.6445P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0349P)^2^+1.6445P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2006188
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
Ru .06629(4) .226950(10) .02983(2) .02157(10) Uani d . 1 . Ru
Co .64196(6) .00207(2) .73118(3) .02032(12) Uani d . 1 . Co
Cl .31211(13) -.03541(5) .66280(6) .0375(2) Uani d . 1 . Cl
O1 .2883(6) .2246(2) -.1392(2) .0662(9) Uani d . 1 . O
O2 .2757(4) .11454(14) -.0796(2) .0498(7) Uani d . 1 . O
O3 -.2287(5) .10526(15) -.0342(2) .0507(7) Uani d . 1 . O
O4 -.0791(5) .0839(2) .1014(2) .0682(9) Uani d . 1 . O
O5 -.2240(6) .2382(2) .1814(2) .0795(11) Uani d . 1 . O
O6 -.0076(6) .3297(2) .1800(2) .0678(9) Uani d . 1 . O
O7 .4442(5) .3281(2) .0516(2) .0529(7) Uani d . 1 . O
O8 .1589(5) .38411(14) -.0103(2) .0564(8) Uani d . 1 . O
O9 -.2640(5) .2870(2) -.1063(2) .0608(8) Uani d . 1 . O
O10 .2959(4) .18489(13) .1151(2) .0307(5) Uani d . 1 . O
N1 .2330(4) .1826(2) -.0775(2) .0316(6) Uani d . 1 . N
N2 -.1023(5) .1249(2) .0350(2) .0380(7) Uani d . 1 . N
N3 -.0751(5) .2696(2) .1472(2) .0345(6) Uani d . 1 . N
N4 .2486(5) .32628(15) .0235(2) .0335(6) Uani d . 1 . N
N5 -.1403(5) .26309(14) -.0512(2) .0308(6) Uani d . 1 . N
N6 .7278(5) .0297(2) .6066(2) .0279(6) Uani d . 1 . N
N7 .7607(5) -.1003(2) .7158(2) .0316(6) Uani d . 1 . N
N8 .5251(5) .1041(2) .7456(2) .0298(6) Uani d . 1 . N
N9 .9236(5) .0367(2) .7874(2) .0332(6) Uani d . 1 . N
N10 .5544(5) -.0264(2) .8542(2) .0283(6) Uani d . 1 . N
H10 .392(7) .204(2) .115(3) .035(12) Uiso d . 1 . H
H61 .850(8) .048(2) .601(3) .047(12) Uiso d . 1 . H
H62 .643(6) .057(2) .579(3) .033(11) Uiso d . 1 . H
H63 .732(6) -.009(2) .574(3) .035(10) Uiso d . 1 . H
H71 .769(8) -.127(3) .768(4) .071(15) Uiso d . 1 . H
H72 .667(8) -.121(3) .677(3) .053(13) Uiso d . 1 . H
H73 .895(8) -.101(3) .696(3) .066(14) Uiso d . 1 . H
H81 .618(8) .136(3) .729(3) .058(13) Uiso d . 1 . H
H82 .421(9) .107(3) .702(4) .072(16) Uiso d . 1 . H
H83 .482(6) .114(2) .796(3) .035(10) Uiso d . 1 . H
H91 1.041(10) .017(3) .765(4) .088(19) Uiso d . 1 . H
H92 .950(8) .026(3) .838(4) .055(15) Uiso d . 1 . H
H93 .960(8) .086(3) .778(3) .072(15) Uiso d . 1 . H
H101 .614(7) -.066(3) .872(3) .049(12) Uiso d . 1 . H
H102 .598(8) .008(3) .898(4) .068(15) Uiso d . 1 . H
H103 .423(9) -.033(3) .854(3) .062(15) Uiso d . 1 . H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
N5 Ru O10 177.88(11)
N5 Ru N1 90.50(12)
O10 Ru N1 87.48(11)
N5 Ru N2 90.49(12)
O10 Ru N2 88.81(11)
N1 Ru N2 88.59(11)
N5 Ru N4 91.24(12)
O10 Ru N4 89.39(11)
N1 Ru N4 89.26(10)
N2 Ru N4 177.26(11)
N5 Ru N3 94.95(12)
O10 Ru N3 87.07(11)
N1 Ru N3 174.43(11)
N2 Ru N3 92.48(12)
N4 Ru N3 89.50(11)
N9 Co N8 89.07(14)
N9 Co N10 90.04(14)
N8 Co N10 90.58(13)
N9 Co N7 90.82(14)
N8 Co N7 179.54(12)
N10 Co N7 89.87(13)
N9 Co N6 90.59(14)
N8 Co N6 89.79(13)
N10 Co N6 179.27(13)
N7 Co N6 89.76(13)
N9 Co Cl 178.36(10)
N8 Co Cl 89.80(10)
N10 Co Cl 91.17(10)
N7 Co Cl 90.30(11)
N6 Co Cl 88.21(10)
O1 N1 O2 119.9(3)
O1 N1 Ru 119.8(2)
O2 N1 Ru 120.3(2)
O4 N2 O3 119.5(3)
O4 N2 Ru 121.7(3)
O3 N2 Ru 118.8(2)
O5 N3 O6 118.9(3)
O5 N3 Ru 122.7(3)
O6 N3 Ru 118.4(2)
O7 N4 O8 119.6(3)
O7 N4 Ru 121.0(2)
O8 N4 Ru 119.4(2)
O9 N5 Ru 176.2(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ru N5 . 1.767(3) yes
Ru O10 . 1.935(2) yes
Ru N1 . 2.078(3) yes
Ru N2 . 2.080(3) yes
Ru N4 . 2.083(3) yes
Ru N3 . 2.105(3) yes
Co N9 . 1.939(3) yes
Co N8 . 1.955(3) yes
Co N10 . 1.964(3) yes
Co N7 . 1.967(3) yes
Co N6 . 1.978(3) yes
Co Cl . 2.2668(10) yes
O1 N1 . 1.228(4) yes
O2 N1 . 1.231(4) yes
O3 N2 . 1.260(4) yes
O4 N2 . 1.200(4) yes
O5 N3 . 1.205(4) yes
O6 N3 . 1.220(4) yes
O7 N4 . 1.229(4) yes
O8 N4 . 1.239(4) yes
O9 N5 . 1.132(4) yes
