#------------------------------------------------------------------------------
#$Date: 2016-02-14 15:26:36 +0100 (dom 14 de feb de 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/03/2010376.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_2010376
loop_
_publ_author_name
'Elsegood, M.R.J.'
'Tocher, D.A.'
_publ_section_title
;
 trans-Dichlorotetrakis(pyridine-N)ruthenium(II)
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              40
_journal_page_last               42
_journal_paper_doi               10.1107/S0108270194006451
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C20 H20 Cl2 N4 Ru'
_chemical_formula_weight         488.4
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4 2aw -bw'
_symmetry_space_group_name_H-M   'I 41/a c d'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.664(2)
_cell_length_b                   15.664(2)
_cell_length_c                   16.970(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      15.5
_cell_measurement_theta_min      6
_cell_volume                     4163.8(9)
_diffrn_measurement_device       'Nicolet R3m/V'
_diffrn_measurement_method       ω/θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4139
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.97
_exptl_absorpt_correction_T_max  0.626
_exptl_absorpt_correction_T_min  0.582
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.56
_exptl_crystal_description       Block
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.45
_refine_diff_density_min         -0.53
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.2258
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     83
_refine_ls_number_reflns         757
_refine_ls_R_factor_obs          0.0453
_refine_ls_shift/esd_max         0.002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(F) + 0.000029F²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0320
_reflns_number_observed          757
_reflns_number_total             933
_reflns_observed_criterion       I>=1.5\s(I)
_cod_data_source_file            hu1072.cif
_cod_data_source_block           hu1072_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F) + 0.000029F^2^]'
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^(F) +
0.000029F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4164.0(10)
_cod_original_formula_sum        'C20 H20 Cl2 N4 Ru1'
_cod_database_code               2010376
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 .2500 .1250 0.0290(10)
Cl(1) .10860(10) .14140(10) .1250 0.0450(10)
N(1) .0668(2) .3155(2) .0386(2) 0.0340(10)
C(1) .1042(3) .2752(3) -.0221(3) 0.043(2)
C(2) .1487(3) .3173(3) -.0798(3) 0.055(2)
C(3) .1566(4) .4040(4) -.0771(3) 0.059(2)
C(4) .1188(3) .4466(3) -.0154(3) 0.0500(10)
C(5) .0749(3) .4016(3) .0402(3) 0.0400(10)
H(1) .099(3) .214(3) -.024(2) 0.051(12)
H(2) .174(3) .285(3) -.123(3) 0.060(13)
H(3) .180(3) .432(3) -.114(3) 0.079(15)
H(4) .122(3) .508(3) -.013(3) 0.073(16)
H(5) .049(2) .428(3) .077(2) 0.037(12)
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
N(1) Ru(1) Cl(1) 89.60(10) yes
C(5) N(1) Ru(1) 121.7(3) yes
C(2) C(1) N(1) 123.0(4) yes
H(1) C(1) C(2) 120.(3) yes
H(2) C(2) C(1) 120.(3) yes
C(4) C(3) C(2) 118.0(4) yes
H(3) C(3) C(4) 120.(4) yes
H(4) C(4) C(3) 120.(3) yes
C(4) C(5) N(1) 123.2(4) yes
H(5) C(5) C(4) 120.(3) yes
C(1) N(1) Ru(1) 122.1(3) yes
C(5) N(1) C(1) 116.3(3) yes
H(1) C(1) N(1) 117.(3) yes
C(3) C(2) C(1) 120.0(5) yes
H(2) C(2) C(3) 120.(3) yes
H(3) C(3) C(2) 122.(4) yes
C(5) C(4) C(3) 119.6(4) yes
H(4) C(4) C(5) 121.(3) yes
H(5) C(5) N(1) 117.(3) 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) 2.4060(10) yes
N(1) C(1) 1.341(5) yes
C(1) C(2) 1.371(6) yes
C(2) C(3) 1.365(7) yes
C(3) C(4) 1.375(7) yes
C(4) C(5) 1.365(6) yes
C(5) H(5) 0.85(4) yes
Ru(1) N(1) 2.073(3) yes
N(1) C(5) 1.355(5) yes
C(1) H(1) 0.97(4) yes
C(2) H(2) 0.97(4) yes
C(3) H(3) 0.84(5) yes
C(4) H(4) 0.96(5) yes
