#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/49/2004927.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_2004927
loop_
_publ_author_name
'Bown, M.'
'Hockless, D. C. R.'
_publ_contact_author
;
Dr. David C. R. Hockless
Research School of Chemistry
Institute of Advanced Studies
Australian National University
Canberra
ACT 0200
Australia
;
_publ_section_title
;
 trans-Tetrakis(acetonitrile)dichlororuthenium(II),
 [RuCl₂(MeCN)₄]
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1105
_journal_page_last               1106
_journal_paper_doi               10.1107/S0108270195015320
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Ru Cl2 (C2 H3 N)4]'
_chemical_formula_moiety         'C8 H12 Cl2 N4 Ru '
_chemical_formula_sum            'C8 H12 Cl2 N4 Ru'
_chemical_formula_weight         336.19
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.792(2)
_cell_length_b                   8.563(2)
_cell_length_c                   13.061(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.0(10)
_cell_measurement_theta_max      17.0
_cell_measurement_theta_min      11.5
_cell_volume                     1318.8(6)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
 1991)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1985)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'PATTY, DIRDIF92 (Beurskens et al., 1992)'
_diffrn_ambient_temperature      296.0(10)
_diffrn_measurement_device       AFC6S
_diffrn_measurement_method       'ω/2θ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.00
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            1377
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.00
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.569
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.881
_exptl_absorpt_correction_type
'empirical, using azimuthal (\y) scan data (North, Phillips & Mathews, 1968)'
_exptl_absorpt_process_details   psi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.693
_exptl_crystal_description       block
_exptl_crystal_F_000             664.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.28
_refine_diff_density_min         -0.23
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.577
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     94
_refine_ls_number_reflns         807
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0208
_refine_ls_shift/esd_max         0.0070
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=4Fₒ²/[σ²(Fₒ²)+(0.003Fₒ²)²]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0165
_reflns_number_observed          807
_reflns_number_total             1377
_reflns_observed_criterion       I>3.00\s(I)
_cod_data_source_file            ta1049.cif
_cod_data_source_block           MXB12FINISH
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '
w=4F~o~^2^/[\s^2^(F~o~^2^)+(0.003F~o~^2^)^2^]' was changed to 'calc'.
New tag '_refine_ls_weighting_details' was created. The value of the
new tag was set to 'w=4F~o~^2^/[\s^2^(F~o~^2^)+(0.003F~o~^2^)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1318.8(10)
_cod_original_formula_sum        'C8 H12 Cl2 N4 Ru '
_cod_database_code               2004927
loop_
_symmetry_equiv_pos_as_xyz
'   +x,   +y,   +z'
'1/2+x,1/2-y,   -z'
'   -x,1/2+y,1/2-z'
'1/2-x,   -y,1/2+z'
'   -x,   -y,   -z'
'1/2-x,1/2+y,   +z'
'   +x,1/2-y,1/2+z'
'1/2+x,   +y,1/2-z'
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Ru(1) 0.0298(2) 0.0284(2) 0.0377(2) 0.0012(2) 0.0020(2) 0.0058(2)
Cl(1) 0.0452(5) 0.0416(5) 0.0487(5) 0.0031(5) -0.0064(5) -0.0016(5)
N(1) 0.037(2) 0.033(2) 0.040(2) 0.001(2) -0.0020(10) 0.0040(10)
N(2) 0.037(2) 0.033(2) 0.039(2) 0.0010(10) 0.003(2) 0.003(2)
C(1) 0.038(2) 0.039(2) 0.040(2) -0.003(2) -0.003(2) 0.004(2)
C(2) 0.062(3) 0.036(3) 0.074(4) 0.000(3) -0.019(3) 0.014(3)
C(3) 0.040(2) 0.037(2) 0.038(2) -0.003(2) 0.000(2) -0.007(2)
C(4) 0.048(3) 0.060(3) 0.051(3) -0.017(3) 0.010(2) -0.006(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
Ru(1) .0 .0 .0 .03200(10) Uani
Cl(1) .06866(8) .12150(10) .15448(7) .0452(3) Uani
N(1) .0684(2) -0.2059(3) .0436(2) .0366(9) Uani
N(2) -0.1402(2) -.0682(3) .0768(2) .0363(9) Uani
C(1) .0955(3) -0.3246(4) .0714(3) .0390(10) Uani
C(2) .1287(4) -0.4784(6) .1094(4) .057(2) Uani
C(3) -0.2097(3) -0.1180(4) .1256(3) .0380(10) Uani
C(4) -0.2978(4) -0.1835(6) .1922(4) .0530(10) Uani
H(2a) .203(3) -0.481(5) .115(3) .080(10) Uiso
H(2b) .111(3) -0.545(4) .062(2) .040(10) Uiso
H(2c) .094(3) -0.504(5) .172(3) .100(10) Uiso
H(4a) -0.352(3) -0.248(5) .157(3) .080(10) Uiso
H(4b) -0.342(3) -0.105(4) .218(3) .090(10) Uiso
H(4c) -0.262(3) -0.241(5) .244(3) .100(10) Uiso
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.003 0.002
;
International Tables for Crystallography
(1992, Vol C, Tables 4.2.6.8 and 6.1.1.4)
;
H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl 0.148 0.159
;
International Tables for Crystallography
(1992, Vol C, Tables 4.2.6.8 and 6.1.1.4)
;
N 0.006 0.003
;
International Tables for Crystallography
(1992, Vol C, Tables 4.2.6.8 and 6.1.1.4)
;
Ru -1.259 0.836
;
International Tables for Crystallography
(1992, Vol C, Tables 4.2.6.8 and 6.1.1.4)
;
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
2 0 0
0 2 0
0 0 2
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
Cl(1) Ru(1) Cl(1) 180.0 no
Cl(1) Ru(1) N(1) 90.39(8) yes
Cl(1) Ru(1) N(1) 89.61(8) no
Cl(1) Ru(1) N(2) 89.08(8) no
Cl(1) Ru(1) N(2) 90.92(8) yes
Cl(1) Ru(1) N(1) 89.61(8) no
Cl(1) Ru(1) N(1) 90.39(8) no
Cl(1) Ru(1) N(2) 90.92(8) no
Cl(1) Ru(1) N(2) 89.08(8) no
N(1) Ru(1) N(1) 180.0 no
N(1) Ru(1) N(2) 86.30(10) no
N(1) Ru(1) N(2) 93.70(10) yes
N(1) Ru(1) N(2) 93.70(10) no
N(1) Ru(1) N(2) 86.30(10) no
N(2) Ru(1) N(2) 180.0 no
Ru(1) N(1) C(1) 172.7(3) yes
Ru(1) N(2) C(3) 171.7(3) yes
N(1) C(1) C(2) 178.7(5) yes
N(2) C(3) C(4) 178.1(4) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Ru(1) Cl(1) 2.4101(9) yes
Ru(1) Cl(1) 2.4101(9) no
Ru(1) N(1) 2.021(3) yes
Ru(1) N(1) 2.021(3) no
Ru(1) N(2) 2.020(3) yes
Ru(1) N(2) 2.020(3) no
N(1) C(1) 1.125(4) yes
N(2) C(3) 1.123(4) yes
C(1) C(2) 1.461(6) yes
C(3) C(4) 1.466(5) yes
