#------------------------------------------------------------------------------
#$Date: 2023-04-20 14:53:48 +0300 (Thu, 20 Apr 2023) $
#$Revision: 282777 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/08/1100868.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100868
loop_
_publ_author_name
'Slugovc, Christian'
'Burtscher, Daniel'
'Stelzer, Franz'
'Mereiter, Kurt'
_publ_section_title
;
 Thermally Switchable Olefin Metathesis Initiators Bearing Chelating
 Carbenes:  Influence of the Chelate's Ring Size
;
_journal_issue                   10
_journal_name_full               Organometallics
_journal_page_first              2255
_journal_page_last               2258
_journal_paper_doi               10.1021/om050141f
_journal_volume                  24
_journal_year                    2005
_chemical_formula_moiety         'C35 H37 Cl2 N3 Ru'
_chemical_formula_sum            'C35 H37 Cl2 N3 Ru'
_chemical_formula_weight         671.65
_chemical_name_common            RuCl2(H2IMes)(=CH-Ph-N=CH-Ph).solv
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 92.59(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   27.76(4)
_cell_length_b                   15.49(2)
_cell_length_c                   17.149(5)
_cell_measurement_reflns_used    8020
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.02
_cell_measurement_theta_min      2.58
_cell_volume                     7366(15)
_diffrn_ambient_temperature      296(2)
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0596
_diffrn_reflns_av_sigmaI/netI    0.0610
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            20346
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.38
_diffrn_standards_decay_%        ?
_exptl_absorpt_coefficient_mu    0.595
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'program SADABS'
_exptl_crystal_colour            darkgreen
_exptl_crystal_density_diffrn    1.211
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2768
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.70
_exptl_crystal_size_min          0.65
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.176
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     401
_refine_ls_number_reflns         6369
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.176
_refine_ls_R_factor_all          0.0996
_refine_ls_R_factor_gt           0.0586
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0067P)²+41.3157P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1214
_refine_ls_wR_factor_ref         0.1692
_reflns_number_gt                4290
_reflns_number_total             6369
_reflns_threshold_expression     >2sigma(I)
_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 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               1100868
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru Ru 0.159305(19) 0.57300(4) 0.05088(3) 0.05459(18) Uani 1 1 d . . .
Cl1 Cl 0.20587(7) 0.66486(12) 0.13205(11) 0.0706(5) Uani 1 1 d . . .
Cl2 Cl 0.14251(7) 0.45126(13) -0.02697(10) 0.0732(5) Uani 1 1 d . . .
C11 C 0.1292(2) 0.5294(4) 0.1499(3) 0.0529(14) Uani 1 1 d . . .
N12 N 0.09413(19) 0.5663(4) 0.1904(3) 0.0623(14) Uani 1 1 d . . .
C13 C 0.0908(3) 0.5312(7) 0.2694(4) 0.094(3) Uani 1 1 d . . .
H13A H 0.0590 0.5078 0.2770 0.113 Uiso 1 1 calc R . .
H13B H 0.0978 0.5753 0.3085 0.113 Uiso 1 1 calc R . .
C14 C 0.1280(3) 0.4620(6) 0.2739(4) 0.088(3) Uani 1 1 d . . .
H14A H 0.1513 0.4718 0.3167 0.105 Uiso 1 1 calc R . .
H14B H 0.1134 0.4056 0.2799 0.105 Uiso 1 1 calc R . .
N15 N 0.1504(2) 0.4701(4) 0.1972(3) 0.0635(14) Uani 1 1 d . . .
C21 C 0.0564(3) 0.6223(5) 0.1614(4) 0.0703(19) Uani 1 1 d . . .
C22 C 0.0588(3) 0.7097(6) 0.1763(5) 0.077(2) Uani 1 1 d . . .
C23 C 0.0213(3) 0.7616(6) 0.1458(5) 0.090(2) Uani 1 1 d . . .
H23 H 0.0228 0.8209 0.1544 0.108 Uiso 1 1 calc R . .
C24 C -0.0178(3) 0.7286(6) 0.1037(5) 0.083(2) Uani 1 1 d . . .
C25 C -0.0200(3) 0.6414(7) 0.0915(5) 0.082(2) Uani 1 1 d . . .
H25 H -0.0464 0.6185 0.0633 0.098 Uiso 1 1 calc R . .
C26 C 0.0165(3) 0.5854(5) 0.1202(4) 0.0687(18) Uani 1 1 d . . .
C27 C 0.1010(3) 0.7484(6) 0.2219(6) 0.105(3) Uani 1 1 d . . .
H27A H 0.0957 0.7445 0.2767 0.157 Uiso 1 1 calc R . .
H27B H 0.1045 0.8079 0.2075 0.157 Uiso 1 1 calc R . .
H27C H 0.1299 0.7175 0.2105 0.157 Uiso 1 1 calc R . .
C28 C -0.0573(4) 0.7886(8) 0.0709(6) 0.124(4) Uani 1 1 d . . .
H28A H -0.0614 0.8357 0.1063 0.186 Uiso 1 1 calc R . .
H28B H -0.0870 0.7571 0.0645 0.186 Uiso 1 1 calc R . .
H28C H -0.0484 0.8106 0.0213 0.186 Uiso 1 1 calc R . .
C29 C 0.0130(3) 0.4916(6) 0.1039(5) 0.086(2) Uani 1 1 d . . .
H29A H -0.0190 0.4781 0.0838 0.129 Uiso 1 1 calc R . .
H29B H 0.0197 0.4599 0.1513 0.129 Uiso 1 1 calc R . .
H29C H 0.0359 0.4760 0.0661 0.129 Uiso 1 1 calc R . .
C31 C 0.1853(3) 0.4057(4) 0.1778(4) 0.0605(17) Uani 1 1 d . . .
C32 C 0.2334(3) 0.4156(5) 0.2045(4) 0.0684(18) Uani 1 1 d . . .
C33 C 0.2650(3) 0.3492(6) 0.1897(5) 0.088(2) Uani 1 1 d . . .
H33 H 0.2970 0.3549 0.2074 0.106 Uiso 1 1 calc R . .
C34 C 0.2514(3) 0.2754(6) 0.1502(5) 0.087(2) Uani 1 1 d . . .
C35 C 0.2030(4) 0.2668(5) 0.1277(5) 0.086(2) Uani 1 1 d . . .
H35 H 0.1926 0.2165 0.1024 0.103 Uiso 1 1 calc R . .
C36 C 0.1695(3) 0.3307(5) 0.1417(4) 0.0720(19) Uani 1 1 d . . .
C37 C 0.2508(3) 0.4927(6) 0.2494(5) 0.096(3) Uani 1 1 d . . .
H37A H 0.2592 0.4762 0.3022 0.143 Uiso 1 1 calc R . .
H37B H 0.2257 0.5354 0.2492 0.143 Uiso 1 1 calc R . .
H37C H 0.2785 0.5163 0.2258 0.143 Uiso 1 1 calc R . .
C38 C 0.2859(4) 0.2034(7) 0.1313(7) 0.125(4) Uani 1 1 d . . .
H38A H 0.3020 0.1833 0.1786 0.187 Uiso 1 1 calc R . .
H38B H 0.3093 0.2246 0.0965 0.187 Uiso 1 1 calc R . .
H38C H 0.2682 0.1567 0.1068 0.187 Uiso 1 1 calc R . .
C39 C 0.1166(3) 0.3150(6) 0.1208(5) 0.093(3) Uani 1 1 d . . .
H39A H 0.1124 0.2574 0.1009 0.140 Uiso 1 1 calc R . .
H39B H 0.1056 0.3557 0.0817 0.140 Uiso 1 1 calc R . .
H39C H 0.0982 0.3219 0.1665 0.140 Uiso 1 1 calc R . .
C41 C 0.1096(2) 0.6390(5) 0.0112(4) 0.0643(17) Uani 1 1 d . . .
H41 H 0.0801 0.6378 0.0347 0.077 Uiso 1 1 calc R . .
C42 C 0.1157(2) 0.6925(5) -0.0556(4) 0.0654(18) Uani 1 1 d . . .
C43 C 0.0799(3) 0.7427(5) -0.0922(5) 0.083(2) Uani 1 1 d . . .
H43 H 0.0490 0.7424 -0.0735 0.100 Uiso 1 1 calc R . .
C44 C 0.0896(4) 0.7929(7) -0.1562(6) 0.103(3) Uani 1 1 d . . .
H44 H 0.0656 0.8274 -0.1794 0.123 Uiso 1 1 calc R . .
C45 C 0.1352(4) 0.7915(6) -0.1856(5) 0.092(3) Uani 1 1 d . . .
H45 H 0.1414 0.8248 -0.2291 0.110 Uiso 1 1 calc R . .
C46 C 0.1718(3) 0.7419(5) -0.1517(4) 0.076(2) Uani 1 1 d . . .
H46 H 0.2023 0.7419 -0.1719 0.092 Uiso 1 1 calc R . .
C47 C 0.1622(2) 0.6916(4) -0.0865(4) 0.0583(15) Uani 1 1 d . . .
N48 N 0.19543(19) 0.6345(4) -0.0458(3) 0.0584(13) Uani 1 1 d . . .
C49 C 0.2404(3) 0.6394(5) -0.0595(4) 0.0639(17) Uani 1 1 d . . .
H49 H 0.2492 0.6829 -0.0934 0.077 Uiso 1 1 calc R . .
C51 C 0.2791(3) 0.5843(5) -0.0279(4) 0.0683(18) Uani 1 1 d . . .
C52 C 0.2717(3) 0.5048(6) 0.0049(6) 0.093(3) Uani 1 1 d . . .
H52 H 0.2406 0.4846 0.0112 0.111 Uiso 1 1 calc R . .
C53 C 0.3112(4) 0.4553(8) 0.0282(7) 0.121(4) Uani 1 1 d . . .
H53 H 0.3071 0.4001 0.0483 0.146 Uiso 1 1 calc R . .
C54 C 0.3573(4) 0.4893(10) 0.0212(7) 0.128(4) Uani 1 1 d . . .
H54 H 0.3839 0.4567 0.0381 0.154 Uiso 1 1 calc R . .
C55 C 0.3644(4) 0.5690(8) -0.0098(9) 0.129(4) Uani 1 1 d . . .
H55 H 0.3953 0.5913 -0.0132 0.155 Uiso 1 1 calc R . .
C56 C 0.3252(3) 0.6152(6) -0.0357(6) 0.093(3) Uani 1 1 d . . .
H56 H 0.3296 0.6686 -0.0591 0.111 Uiso 1 1 calc R . .
C1S C 0.007(4) 0.975(2) -0.197(9) 1.01(14) Uani 1 1 d . . .
C2S C 0.050(2) 0.949(3) -0.334(4) 0.53(4) Uani 1 1 d . . .
C3S C -0.022(2) 0.926(4) 0.155(3) 0.100 Uiso 0.179(19) 1 d P . .
C4S C 0.0000 0.931(3) -0.2500 0.135(18) Uiso 0.62(8) 2 d SP . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
N N 0.0061 0.0033 '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'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
