#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/77/7027705.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# 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_7027705
loop_
_publ_author_name
'Chang, Chao-Wan'
'Lin, Ying-Chih'
'Lee, Gene-Hsiang'
'Wang, Yu'
_publ_section_title
;
 Reactions of ruthenium acetylide complexes with
 benzylidenemalonitrile †
;
_journal_issue                   23
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              4223
_journal_paper_doi               10.1039/a905788i
_journal_year                    1999
_chemical_formula_moiety         'C26 H24 N2 O3 P Ru '
_chemical_formula_sum            'C26 H24 N2 O3 P Ru'
_chemical_formula_weight         544.53
_chemical_name_systematic        ?
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 92.155(14)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   12.1184(18)
_cell_length_b                   14.917(8)
_cell_length_c                   13.498(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      12.18
_cell_measurement_theta_min      9.45
_cell_volume                     2438.3(15)
_computing_cell_refinement       'NONIUS CAD4'
_computing_data_collection       'NONIUS CAD4'
_computing_data_reduction        'NRCVAX DATRD2'
_computing_molecular_graphics    'NRCVAX ORTEP'
_computing_publication_material  'NRCVAX TABLES'
_computing_structure_refinement  'NRCVAX LSTSQ'
_computing_structure_solution    'NRCVAX SOLVER'
_diffrn_ambient_temperature      295
_diffrn_measurement_device       'Nonius CAD-4    '
_diffrn_measurement_method       'Theta/2theta scan b/P/b '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'xray tube'
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4271
_diffrn_reflns_theta_max         24.94
_diffrn_reflns_theta_min         0.00
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.79
_exptl_absorpt_correction_T_max  0.9788
_exptl_absorpt_correction_T_min  0.7217
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_F_000             1103.05
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.25
_refine_diff_density_min         -0.55
_refine_ls_goodness_of_fit_obs   1.69
_refine_ls_matrix_type           atomblock
_refine_ls_number_parameters     298
_refine_ls_number_reflns         2169
_refine_ls_R_factor_all          0.139
_refine_ls_R_factor_obs          0.058
_refine_ls_shift/esd_max         0.002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/(σ²(F)+0.0001F²)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.059
_refine_ls_wR_factor_obs         0.052
_reflns_number_observed          2169
_reflns_number_total             4271
_reflns_observed_criterion       'Inet > 2.0\s(Inet)'
_cod_data_source_file            905788isup1.cif
_cod_data_source_block           IC4997
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/(\s^2^(F)+0.0001F^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)+0.0001F^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2438.2(14)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C26 H24 N2 O3 P Ru '
_cod_database_code               7027705
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
1/2-x,1/2+y,1/2-z
1/2+x,1/2-y,1/2+z
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_refinement_flags
_atom_site_type_symbol
Ru 0.22718(7) 0.98376(6) 0.21590(6) 0.0353(4) Uani . Ru
P 0.40102(23) 0.94076(20) 0.18907(20) 0.0413(17) Uani . P
O1 0.4621(5) 1.0161(6) 0.1268(5) 0.068(5) Uani . O
O2 0.4852(5) 0.9197(4) 0.2800(5) 0.048(4) Uani . O
O3 0.4136(5) 0.8510(5) 0.1301(5) 0.066(5) Uani . O
C1 0.2373(8) 0.8633(7) 0.3162(7) 0.040(6) Uani . C
C2 0.1433(9) 0.8618(6) 0.2499(7) 0.043(7) Uani . C
C3 0.1738(8) 0.8759(6) 0.1507(7) 0.039(6) Uani . C
C4 0.1427(8) 0.8379(7) 0.0605(7) 0.040(6) Uani . C
C5 0.1661(8) 0.8827(7) -0.0308(7) 0.046(7) Uani . C
C6 0.0985(9) 0.7515(7) 0.0520(7) 0.047(7) Uani . C
C7 0.2227(7) 0.8770(6) 0.4275(7) 0.036(6) Uani . C
C8 0.2881(8) 0.8274(7) 0.4916(7) 0.050(7) Uani . C
C9 0.2819(9) 0.8371(8) 0.5932(7) 0.061(8) Uani . C
C10 0.2104(10) 0.8942(9) 0.6325(7) 0.068(9) Uani . C
C11 0.1433(9) 0.9454(8) 0.5708(8) 0.067(8) Uani . C
C12 0.1491(8) 0.9366(7) 0.4694(7) 0.051(7) Uani . C
C13 0.0227(8) 0.8509(6) 0.2733(7) 0.037(6) Uani . C
C14 -0.0068(8) 0.7930(7) 0.3499(7) 0.046(6) Uani . C
C15 -0.1171(9) 0.7811(8) 0.3696(8) 0.061(8) Uani . C
C16 -0.2002(9) 0.8251(8) 0.3163(8) 0.065(8) Uani . C
C17 -0.1718(8) 0.8807(8) 0.2406(8) 0.058(8) Uani . C
C18 -0.0627(8) 0.8932(7) 0.2182(7) 0.048(7) Uani . C
C19 0.5760(9) 1.0261(9) 0.1190(9) 0.078(9) Uani . C
C20 0.4934(9) 0.9778(8) 0.3653(8) 0.067(8) Uani . C
C21 0.5084(11) 0.7960(8) 0.1274(10) 0.086(10) Uani . C
C22 0.1027(9) 1.0893(7) 0.2448(10) 0.070(9) Uani . C
C23 0.2021(10) 1.1120(7) 0.3004(8) 0.063(8) Uani . C
C24 0.2755(10) 1.1257(8) 0.2358(8) 0.061(8) Uani . C
C25 0.2396(9) 1.1133(7) 0.1419(9) 0.067(9) Uani . C
C26 0.1292(10) 1.0914(7) 0.1439(8) 0.059(7) Uani . C
N1 0.1791(7) 0.9191(7) -0.1024(6) 0.073(7) Uani . N
N2 0.0668(9) 0.6799(7) 0.0480(7) 0.085(8) Uani . N
H8 0.339 0.786 0.465 0.0601 Uiso . H
H9 0.328 0.803 0.636 0.0710 Uiso . H
H10 0.206 0.899 0.702 0.0792 Uiso . H
H11 0.093 0.987 0.598 0.0759 Uiso .. H
H12 0.102 0.971 0.427 0.0612 Uiso . H
H14 0.048 0.761 0.387 0.0543 Uiso . H
H15 -0.136 0.744 0.424 0.0710 Uiso . H
H16 -0.275 0.815 0.330 0.0736 Uiso . H
H17 -0.228 0.912 0.205 0.0674 Uiso . H
H18 -0.046 0.930 0.165 0.0600 Uiso . H
H19a 0.593 1.076 0.079 0.0870 Uiso . H
H19b 0.610 1.036 0.185 0.0870 Uiso . H
H19c 0.608 0.973 0.093 0.0870 Uiso . H
H20a 0.548 0.954 0.412 0.0742 Uiso . H
H20b 0.515 1.036 0.346 0.0742 Uiso . H
H20c 0.424 0.980 0.396 0.0742 Uiso . H
H21a 0.494 0.745 0.086 0.0955 Uiso . H
H21b 0.569 0.829 0.102 0.0955 Uiso . H
H21c 0.529 0.776 0.193 0.0955 Uiso . H
H22 0.032 1.075 0.271 0.0806 Uiso . H
H23 0.209 1.118 0.370 0.0736 Uiso . H
H24 0.348 1.142 0.253 0.0827 Uiso . H
H25 0.281 1.119 0.084 0.0736 Uiso . H
H26 0.081 1.079 0.089 0.0720 Uiso . H
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.002 0.002 'International Tables Vol. IV Table 2.2B'
H 0.000 0.000 'International Tables Vol. IV Table 2.2B'
N 0.004 0.003 'International Tables Vol. IV Table 2.2B'
O 0.008 0.006 'International Tables Vol. IV Table 2.2B'
P 0.090 0.095 'International Tables Vol. IV Table 2.2B'
Ru -1.420 0.836 'International Tables Vol. IV Table 2.2B'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
0 0 0
0 0 0
0 0 0
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
P Ru C1 80.7(3)
P Ru C2 104.3(3)
P Ru C3 89.3(3)
P Ru C22 151.3(3)
P Ru C23 118.0(3)
P Ru C24 92.7(3)
P Ru C25 95.6(3)
P Ru C26 129.2(3)
C1 Ru C2 37.7(4)
C1 Ru C3 67.6(4)
C1 Ru C22 118.8(4)
C1 Ru C23 112.3(4)
C1 Ru C24 133.1(4)
C1 Ru C25 168.2(4)
C1 Ru C26 149.8(4)
C2 Ru C3 40.3(4)
C2 Ru C22 103.5(4)
C2 Ru C23 122.6(4)
C2 Ru C24 156.0(4)
C2 Ru C25 153.0(4)
C2 Ru C26 117.5(4)
C3 Ru C22 116.8(4)
C3 Ru C23 152.6(4)
C3 Ru C24 159.2(4)
C3 Ru C25 123.8(4)
C3 Ru C26 103.9(4)
C22 Ru C23 37.4(4)
C22 Ru C24 58.6(4)
C22 Ru C25 60.8(4)
C22 Ru C26 37.2(4)
C23 Ru C24 33.5(4)
C23 Ru C25 59.6(4)
C23 Ru C26 61.5(4)
C24 Ru C25 35.4(4)
C24 Ru C26 59.4(4)
C25 Ru C26 36.7(4)
Ru P O1 109.8(3)
Ru P O2 120.6(3)
Ru P O3 115.8(3)
O1 P O2 104.3(4)
O1 P O3 106.1(4)
O2 P O3 98.6(4)
P O1 C19 126.3(7)
P O2 C20 121.2(6)
P O3 C21 127.2(7)
Ru C1 C2 67.0(5)
Ru C1 C7 118.5(6)
C2 C1 C7 120.0(8)
Ru C2 C1 75.3(6)
Ru C2 C3 61.9(5)
Ru C2 C13 127.2(7)
C1 C2 C3 111.1(9)
C1 C2 C13 128.8(8)
C3 C2 C13 120.0(9)
Ru C3 C2 77.8(6)
Ru C3 C4 144.8(7)
C2 C3 C4 134.3(9)
C3 C4 C5 120.6(9)
C3 C4 C6 122.7(9)
C5 C4 C6 116.4(9)
C4 C5 N1 176.7(10)
C4 C6 N2 176.6(11)
C1 C7 C8 117.5(8)
C1 C7 C12 125.6(8)
C8 C7 C12 117.0(9)
C7 C8 C9 121.2(10)
C8 C9 C10 121.3(10)
C9 C10 C11 119.4(9)
C10 C11 C12 119.9(10)
C7 C12 C11 121.3(9)
C2 C13 C14 119.6(8)
C2 C13 C18 122.7(9)
C14 C13 C18 117.6(9)
C13 C14 C15 119.7(9)
C14 C15 C16 121.9(10)
C15 C16 C17 118.5(10)
C16 C17 C18 121.0(10)
C13 C18 C17 121.2(10)
Ru C22 C23 72.4(6)
Ru C22 C26 70.5(6)
C23 C22 C26 106.4(10)
Ru C23 C22 70.2(6)
Ru C23 C24 71.5(7)
C22 C23 C24 105.7(10)
Ru C24 C23 75.1(7)
Ru C24 C25 71.2(7)
C23 C24 C25 114.3(11)
Ru C25 C24 73.4(7)
Ru C25 C26 72.3(6)
C24 C25 C26 107.2(10)
Ru C26 C22 72.3(6)
Ru C26 C25 71.0(6)
C22 C26 C25 106.3(10)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Ru P 2.245(3)
Ru C1 2.250(9)
Ru C2 2.142(10)
Ru C3 1.934(10)
Ru C22 2.224(10)
Ru C23 2.253(10)
Ru C24 2.211(12)
Ru C25 2.183(11)
Ru C26 2.201(11)
P O1 1.601(8)
P O2 1.598(7)
P O3 1.568(8)
O1 C19 1.397(12)
O2 C20 1.441(12)
O3 C21 1.412(14)
C1 C2 1.422(14)
C1 C7 1.534(13)
C2 C3 1.418(13)
C2 C13 1.515(14)
C3 C4 1.382(13)
C4 C5 1.439(14)
C4 C6 1.399(14)
C5 N1 1.124(13)
C6 N2 1.135(14)
C7 C8 1.369(13)
C7 C12 1.394(14)
C8 C9 1.384(14)
C9 C10 1.339(17)
C10 C11 1.374(17)
C11 C12 1.379(14)
C13 C14 1.404(14)
C13 C18 1.401(14)
C14 C15 1.384(14)
C15 C16 1.382(16)
C16 C17 1.370(16)
C17 C18 1.379(14)
C22 C23 1.436(16)
C22 C26 1.410(17)
C23 C24 1.286(16)
C24 C25 1.337(16)
C25 C26 1.379(16)
