#------------------------------------------------------------------------------
#$Date: 2023-04-20 14:53:48 +0300 (Thu, 20 Apr 2023) $
#$Revision: 282777 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/08/1100867.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_1100867
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-CH=N-Ph)
_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                 103.486(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   38.8057(19)
_cell_length_b                   10.9768(6)
_cell_length_c                   15.7674(8)
_cell_measurement_reflns_used    5927
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      26.42
_cell_measurement_theta_min      2.16
_cell_volume                     6531.1(6)
_diffrn_ambient_temperature      297(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  0.0285
_diffrn_reflns_av_sigmaI/netI    0.0234
_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_h_min       -54
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            47727
_diffrn_reflns_theta_max         30.01
_diffrn_reflns_theta_min         2.16
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.671
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'program SADABS, V2.10'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2768
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.03
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     377
_refine_ls_number_reflns         9398
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0742
_refine_ls_R_factor_gt           0.0498
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0591P)²+7.7415P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1207
_refine_ls_wR_factor_ref         0.1342
_reflns_number_gt                6673
_reflns_number_total             9398
_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               1100867
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 0.121135(7) 0.24779(3) 0.412208(17) 0.04263(9) Uani 0.750(2) 1 d P A 1
Cl1 Cl 0.09246(3) 0.12789(10) 0.29337(6) 0.0611(3) Uani 0.750(2) 1 d P A 1
Cl2 Cl 0.13789(3) 0.38916(10) 0.52809(7) 0.0694(3) Uani 0.750(2) 1 d P A 1
C41 C 0.16598(11) 0.2175(4) 0.3998(3) 0.0564(9) Uani 0.750(2) 1 d P A 1
H41A H 0.1819 0.1869 0.4486 0.068 Uiso 0.750(2) 1 calc PR A 1
C42 C 0.17976(10) 0.2358(3) 0.3219(2) 0.0505(8) Uani 0.750(2) 1 d P A 1
C43 C 0.20790(12) 0.1719(4) 0.3083(3) 0.0706(12) Uani 0.750(2) 1 d P A 1
H43A H 0.2193 0.1167 0.3503 0.085 Uiso 0.750(2) 1 calc PR A 1
C44 C 0.22012(13) 0.1873(5) 0.2327(4) 0.0827(15) Uani 0.750(2) 1 d P A 1
H44A H 0.2388 0.1397 0.2238 0.099 Uiso 0.750(2) 1 calc PR A 1
C45 C 0.20536(17) 0.2695(6) 0.1728(4) 0.0879(18) Uani 0.750(2) 1 d P A 1
H45A H 0.2142 0.2800 0.1232 0.105 Uiso 0.750(2) 1 calc PR A 1
C46 C 0.17746(14) 0.3381(5) 0.1839(3) 0.0728(12) Uani 0.750(2) 1 d P A 1
H46A H 0.1675 0.3959 0.1421 0.087 Uiso 0.750(2) 1 calc PR A 1
C47 C 0.16379(10) 0.3224(4) 0.2574(2) 0.0534(8) Uani 0.750(2) 1 d P A 1
C48 C 0.13520(11) 0.3997(4) 0.2642(3) 0.0590(9) Uani 0.750(2) 1 d P A 1
H48A H 0.1284 0.4603 0.2224 0.071 Uiso 0.750(2) 1 calc PR A 1
N49 N 0.11821(9) 0.3911(3) 0.3242(2) 0.0538(7) Uani 0.750(2) 1 d P A 1
C51 C 0.09119(11) 0.4812(4) 0.3290(3) 0.0562(9) Uani 0.750(2) 1 d P A 1
C52 C 0.05787(12) 0.4439(4) 0.3324(3) 0.0714(12) Uani 0.750(2) 1 d P A 1
H52A H 0.0525 0.3613 0.3324 0.086 Uiso 0.750(2) 1 calc PR A 1
C53 C 0.03252(15) 0.5290(5) 0.3358(4) 0.0882(16) Uani 0.750(2) 1 d P A 1
H53A H 0.0096 0.5039 0.3358 0.106 Uiso 0.750(2) 1 calc PR A 1
C54 C 0.04046(17) 0.6510(5) 0.3392(4) 0.0878(16) Uani 0.750(2) 1 d P A 1
H54A H 0.0231 0.7079 0.3431 0.105 Uiso 0.750(2) 1 calc PR A 1
C55 C 0.07412(15) 0.6894(4) 0.3369(3) 0.0733(12) Uani 0.750(2) 1 d P A 1
H55A H 0.0795 0.7720 0.3385 0.088 Uiso 0.750(2) 1 calc PR A 1
C56 C 0.09952(13) 0.6043(4) 0.3322(3) 0.0715(12) Uani 0.750(2) 1 d P A 1
H56A H 0.1223 0.6291 0.3311 0.086 Uiso 0.750(2) 1 calc PR A 1
C11 C 0.11484(8) 0.1093(3) 0.49779(18) 0.0530(6) Uani 1 1 d . . .
N12 N 0.13789(7) 0.0290(3) 0.54283(18) 0.0667(7) Uani 1 1 d . A .
C13 C 0.12205(10) -0.0564(4) 0.5949(3) 0.0930(14) Uani 1 1 d . . .
H13A H 0.1344 -0.0539 0.6559 0.112 Uiso 1 1 calc R A .
H13B H 0.1224 -0.1392 0.5736 0.112 Uiso 1 1 calc R . .
C14 C 0.08474(10) -0.0099(4) 0.5819(3) 0.0913(14) Uani 1 1 d . A .
H14A H 0.0676 -0.0736 0.5602 0.110 Uiso 1 1 calc R . .
H14B H 0.0804 0.0222 0.6358 0.110 Uiso 1 1 calc R . .
N15 N 0.08313(7) 0.0870(2) 0.51678(17) 0.0620(7) Uani 1 1 d . A .
C21 C 0.17457(8) 0.0146(3) 0.5419(2) 0.0611(8) Uani 1 1 d . . .
C22 C 0.18388(9) -0.0618(3) 0.4802(2) 0.0648(8) Uani 1 1 d . A .
C23 C 0.21994(9) -0.0764(3) 0.4842(3) 0.0743(9) Uani 1 1 d . . .
H23A H 0.2268 -0.1272 0.4439 0.089 Uiso 1 1 calc R A .
C24 C 0.24586(9) -0.0178(4) 0.5460(3) 0.0791(10) Uani 1 1 d . A .
C25 C 0.23539(10) 0.0560(4) 0.6048(3) 0.0785(10) Uani 1 1 d . . .
H25A H 0.2527 0.0966 0.6459 0.094 Uiso 1 1 calc R A .
C26 C 0.20028(9) 0.0730(3) 0.6061(2) 0.0697(9) Uani 1 1 d . A .
C27 C 0.15681(11) -0.1275(4) 0.4138(3) 0.0933(13) Uani 1 1 d . . .
H27A H 0.1415 -0.0696 0.3778 0.140 Uiso 1 1 calc R A .
H27B H 0.1430 -0.1789 0.4425 0.140 Uiso 1 1 calc R . .
H27C H 0.1684 -0.1765 0.3783 0.140 Uiso 1 1 calc R . .
C28 C 0.28482(11) -0.0359(5) 0.5472(4) 0.1198(19) Uani 1 1 d . . .
H28A H 0.2984 -0.0382 0.6065 0.180 Uiso 1 1 calc R A .
H28B H 0.2929 0.0303 0.5171 0.180 Uiso 1 1 calc R . .
H28C H 0.2878 -0.1113 0.5189 0.180 Uiso 1 1 calc R . .
C29 C 0.19010(12) 0.1520(5) 0.6744(3) 0.0972(13) Uani 1 1 d . . .
H29A H 0.1736 0.1090 0.7004 0.146 Uiso 1 1 calc R A .
H29B H 0.1793 0.2256 0.6477 0.146 Uiso 1 1 calc R . .
H29C H 0.2109 0.1720 0.7185 0.146 Uiso 1 1 calc R . .
C31 C 0.05053(8) 0.1506(3) 0.48547(19) 0.0539(6) Uani 1 1 d . . .
C32 C 0.02525(9) 0.1023(3) 0.4164(2) 0.0596(7) Uani 1 1 d . A .
C33 C -0.00614(9) 0.1656(3) 0.3876(2) 0.0661(8) Uani 1 1 d . . .
H33A H -0.0229 0.1359 0.3399 0.079 Uiso 1 1 calc R A .
C34 C -0.01337(9) 0.2720(3) 0.4277(3) 0.0709(9) Uani 1 1 d . A .
C35 C 0.01135(9) 0.3137(3) 0.4977(2) 0.0693(9) Uani 1 1 d . . .
H35A H 0.0065 0.3841 0.5256 0.083 Uiso 1 1 calc R A .
C36 C 0.04360(9) 0.2551(3) 0.5292(2) 0.0623(8) Uani 1 1 d . A .
C37 C 0.03051(11) -0.0194(3) 0.3774(3) 0.0825(11) Uani 1 1 d . . .
H37A H 0.0221 -0.0827 0.4095 0.124 Uiso 1 1 calc R A .
H37B H 0.0553 -0.0315 0.3803 0.124 Uiso 1 1 calc R . .
H37C H 0.0175 -0.0216 0.3177 0.124 Uiso 1 1 calc R . .
C38 C -0.04864(11) 0.3366(4) 0.3947(4) 0.1020(15) Uani 1 1 d . . .
H38A H -0.0597 0.3502 0.4424 0.153 Uiso 1 1 calc R A .
H38B H -0.0638 0.2871 0.3514 0.153 Uiso 1 1 calc R . .
H38C H -0.0447 0.4134 0.3694 0.153 Uiso 1 1 calc R . .
C39 C 0.06877(12) 0.3021(5) 0.6092(3) 0.0932(13) Uani 1 1 d . . .
H39A H 0.0556 0.3381 0.6474 0.140 Uiso 1 1 calc R A .
H39B H 0.0840 0.3624 0.5928 0.140 Uiso 1 1 calc R . .
H39C H 0.0829 0.2361 0.6386 0.140 Uiso 1 1 calc R . .
Ru' Ru 0.1243 0.2217 0.4085 0.060 Uiso 0.25 1 d P A 2
Cl1' Cl 0.1549 0.3492 0.5189 0.071 Uiso 0.25 1 d P A 2
Cl2' Cl 0.1059 0.0761 0.2966 0.066 Uiso 0.25 1 d P A 2
C41' C 0.0930 0.3293 0.3819 0.117 Uiso 0.25 1 d P A 2
H41' H 0.0727 0.2839 0.3804 0.141 Uiso 0.25 1 d P A 2
C42' C 0.0784 0.4469 0.3601 0.049 Uiso 0.25 1 d P A 2
C43' C 0.0494 0.5146 0.3707 0.066 Uiso 0.25 1 d P A 2
H43' H 0.0310 0.4765 0.3890 0.080 Uiso 0.25 1 d P A 2
C44' C 0.0480 0.6390 0.3541 0.090 Uiso 0.25 1 d P A 2
H44' H 0.0286 0.6843 0.3612 0.108 Uiso 0.25 1 d P A 2
C45' C 0.0756 0.6958 0.3268 0.132 Uiso 0.25 1 d P A 2
H45' H 0.0746 0.7791 0.3157 0.158 Uiso 0.25 1 d P A 2
C46' C 0.1045 0.6282 0.3162 0.076 Uiso 0.25 1 d P A 2
H46' H 0.1230 0.6662 0.2979 0.092 Uiso 0.25 1 d P A 2
C47' C 0.1060 0.5037 0.3328 0.052 Uiso 0.25 1 d P A 2
C48' C 0.1337 0.4440 0.2988 0.058 Uiso 0.25 1 d P A 2
H48' H 0.1439 0.4859 0.2596 0.070 Uiso 0.25 1 d P A 2
N49' N 0.1445 0.3343 0.3217 0.051 Uiso 0.25 1 d P A 2
C51' C 0.1742 0.2796 0.2933 0.056 Uiso 0.25 1 d P A 2
C52' C 0.1974 0.2095 0.3547 0.097 Uiso 0.25 1 d P A 2
H52' H 0.1935 0.1997 0.4103 0.117 Uiso 0.25 1 d P A 2
C53' C 0.2264 0.1542 0.3329 0.140 Uiso 0.25 1 d P A 2
H53' H 0.2419 0.1073 0.3740 0.168 Uiso 0.25 1 d P A 2
C54' C 0.2322 0.1689 0.2498 0.077 Uiso 0.25 1 d P A 2
H54' H 0.2516 0.1319 0.2352 0.092 Uiso 0.25 1 d P A 2
C55' C 0.2090 0.2390 0.1884 0.104 Uiso 0.25 1 d P A 2
H55' H 0.2128 0.2488 0.1328 0.125 Uiso 0.25 1 d P A 2
C56' C 0.1800 0.2943 0.2102 0.078 Uiso 0.25 1 d P A 2
H56' H 0.1645 0.3412 0.1691 0.094 Uiso 0.25 1 d P A 2
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'
