#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/01/2010115.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_2010115
loop_
_publ_author_name
'Carter, L.C.'
'Davies, D.L.'
'Duffy, K.T.'
'Fawcett, J.'
'Russell, D.R.'
_publ_section_title
;
 [(η⁶-C₆H₃Me₃)Ru(<small>L</small>-Ala)Cl]
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1559
_journal_page_last               1561
_journal_paper_doi               10.1107/S0108270194006220
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C12 H18 Cl N O2 Ru'
_chemical_formula_weight         344.8
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 109.50(10)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   10.052(5)
_cell_length_b                   17.349(8)
_cell_length_c                   8.518(5)
_cell_measurement_reflns_used    393
_cell_measurement_temperature    293
_cell_measurement_theta_max      14.84
_cell_measurement_theta_min      6.68
_cell_volume                     1400.3(15)
_diffrn_measurement_device       'Stoe STADI-2'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.00
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3092
_diffrn_reflns_theta_max         27
_diffrn_standards_decay_%        non
_diffrn_standards_interval_count 50
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    1.17
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.63
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.17
_refine_diff_density_min         -1.82
_refine_ls_goodness_of_fit_obs   XX
_refine_ls_number_parameters     358
_refine_ls_number_reflns         2769
_refine_ls_R_factor_obs          0.0492
_refine_ls_shift/esd_max         0.701
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(F) + 0.00046F²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0522
_reflns_number_observed          2769
_reflns_number_total             3082
_reflns_observed_criterion       I>3.0\s(I)
_cod_data_source_file            mu1096.cif
_cod_data_source_block           mu1096_structure_1_of_1
_cod_depositor_comments
;
 Adding _atom_site_type_symbol label and values.

 Antanas Vaitkus
 2013-04-03

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F) + 0.00046F^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) +
0.00046F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1400(2)
_cod_original_sg_symbol_Hall     'P 2y1'
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C12 H18 Cl1 N1 O2 Ru1'
_cod_database_code               2010115
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y+1/2,-z
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
Ru(1) Ru .20143(7) .76056 .11425(9) .0351(2)
Cl(1) Cl .3119(3) .67016(18) .3393(4) .0485(10)
O(1) O .1967(7) .8382(5) .2990(10) .048(3)
O(2) O .3206(10) .9154(6) .5019(12) .065(4)
N(1) N .4018(9) .8139(6) .1842(12) .039(3)
C(1) C .4440(10) .8417(6) .3551(13) .043(3)
C(2) C .3106(12) .8683(8) .3902(14) .044(4)
C(3) C .5579(14) .9042(8) .3938(18) .063(5)
C(4) C -.0216(12) .7295(8) .0061(16) .049(4)
C(5) C .0584(11) .6685(7) -.0231(14) .043(4)
C(6) C .1617(12) .6822(7) -.0993(14) .045(4)
C(7) C .1861(10) .7581(7) -.1442(10) .042(3)
C(8) C .1010(14) .8186(8) -.1195(16) .056(4)
C(9) C .0001(12) .8046(8) -.0450(17) .054(5)
C(10) C .0399(15) .5889(8) .0392(18) .061(5)
C(11) C .2983(15) .7708(10) -.2207(17) .070(6)
C(12) C -.0802(18) .8716(11) -.007(2) .087(7)
Hn(1a) H .394(18) .843(11) .14(2) .0800
Hn(1b) H .458(15) .769(9) .146(19) .0800
Ru(2) Ru .22941(8) .11876(5) -.36635(10) .0384(3)
Cl(2) Cl .3490(3) .20042(19) -.1298(4) .0516(10)
O(1a) O .2097(8) .0409(6) -.1876(12) .053(3)
O(2a) O .3185(9) -.0404(6) .0115(12) .060(3)
N(1a) N .4229(10) .0575(7) -.3040(14) .047(4)
C(1a) C .4461(11) .0037(6) -.1602(14) .044(4)
C(2a) C .3176(11) .0020(6) -.1052(14) .038(3)
C(3a) C .5765(14) .0225(13) -.017(2) .097(8)
C(4a) C .0085(12) .1546(8) -.4785(16) .050(4)
C(5a) C .0925(12) .2160(7) -.4952(15) .046(4)
C(6a) C .2018(12) .2025(7) -.5663(15) .045(4)
C(7a) C .2217(10) .1256(7) -.6208(10) .041(3)
C(8a) C .1314(13) .0680(8) -.6112(18) .057(5)
C(9a) C .0288(12) .0790(8) -.5355(17) .055(5)
C(10a) C .0781(16) .2946(8) -.4331(19) .063(5)
C(11a) C .3369(14) .1155(11) -.6972(16) .065(5)
C(12a) C -.0589(19) .0143(10) -.505(3) .088(8)
Hn(2a) H .472(15) .100(9) -.26(2) .0800
Hn(2b) H .422(18) .035(11) -.38(2) .0800
H(1) H .4874(10) .8006(6) .4280(13) .06(4)
H(4) H -.0894(12) .7205(8) .0595(16) .05(3)
H(6) H .2146(12) .6405(7) -.1202(14) .12(7)
H(8) H .1131(14) .8693(8) -.1543(16) .11(7)
H(1a) H .4601(11) -.0462(6) -.1977(14) .52(9)
H(3a) H .5814(14) .9180(8) .5078(18) .07(2)
H(3b) H .5317(14) .9491(8) .3267(18) .07(2)
H(3c) H .6372(14) .8809(8) .3761(18) .07(2)
H(3d) H .6527(14) .0129(13) -.057(2) .19(7)
H(3e) H .5827(14) -.0113(13) .072(2) .19(7)
H(3f) H .5808(14) .0744(13) .020(2) .19(7)
H(4a) H -.0623(12) .1628(8) -.4292(16) .04(3)
H(6a) H .2605(12) .2437(7) -.5773(15) .04(3)
H(8a) H .1387(13) .0191(8) -.6574(18) .06(4)
H(10a) H .1159(15) .5532(8) .0653(18) .12(4)
H(10b) H -.0360(15) .5702(8) -.0528(18) .12(4)
H(10c) H .0094(15) .5948(8) .1327(18) .12(4)
H(10d) H -.0073(16) .2987(8) -.4090(19) .07(2)
H(10e) H .0785(16) .3318(8) -.5150(19) .07(2)
H(10f) H .1559(16) .3036(8) -.3346(19) .07(2)
H(11a) H .3429(15) .8197(10) -.1959(17) .08(3)
H(11b) H .2621(15) .7638(10) -.3379(17) .08(3)
H(11c) H .3649(15) .7314(10) -.1720(17) .08(3)
H(11d) H .3392(14) .0608(11) -.6933(16) .07(2)
H(11e) H .4265(14) .1353(11) -.6322(16) .07(2)
H(11f) H .3149(14) .1321(11) -.8093(16) .07(2)
H(12a) H -.0238(8) .9132(11) -.021(2) .14(5)
H(12b) H -.0737(18) .8683(11) .107(2) .14(5)
H(12c) H -.1757(18) .8799(11) -.074(2) .14(5)
H(12d) H -.0533(19) -.0220(10) -.586(3) .07(3)
H(12e) H -.1544(19) .0196(10) -.510(3) .07(3)
H(12f) H -.0035(19) -.0030(10) -.397(3) .07(3)
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
O(1) Ru(1) Cl(1) 86.6(3) yes
N(1) Ru(1) Cl(1) 85.3(3) yes
N(1) Ru(1) O(1) 76.4(3) yes
C(2) O(1) Ru(1) 119.1(7) yes
C(1) N(1) Ru(1) 111.0(7) yes
C(2) C(1) N(1) 108.2(8) yes
C(3) C(1) N(1) 113.4(10) yes
C(3) C(1) C(2) 112.5(10) yes
O(2) C(2) O(1) 124.9(11) yes
C(1) C(2) O(1) 115.3(10) yes
C(1) C(2) O(2) 119.8(10) yes
C(9) C(4) C(5) 119.0(11) yes
C(6) C(5) C(4) 120.4(11) yes
C(10) C(5) C(4) 118.8(11) yes
C(10) C(5) C(6) 120.6(12) yes
C(7) C(6) C(5) 120.0(11) yes
C(8) C(7) C(6) 118.9(11) yes
C(11) C(7) C(6) 118.6(12) yes
C(11) C(7) C(8) 122.5(12) yes
C(9) C(8) C(7) 120.7(12) yes
C(8) C(9) C(4) 120.9(12) yes
C(12) C(9) C(4) 119.6(14) yes
C(12) C(9) C(8) 119.4(14) yes
Hn(1b) N(1) Hn(1a) 110(18) no
O(1a) Ru(2) Cl(2) 85.1(3) yes
N(1a) Ru(2) Cl(2) 85.8(3) yes
N(1a) Ru(2) O(1a) 78.2(3) yes
C(2a) O(1a) Ru(2) 118.3(7) yes
C(1a) N(1a) Ru(2) 113.4(7) yes
C(2a) C(1a) N(1a) 110.5(9) yes
C(3a) C(1a) N(1a) 112.6(10) yes
C(3a) C(1a) C(2a) 111.0(12) yes
O(2a) C(2a) O(1a) 122.5(10) yes
C(1a) C(2a) O(1a) 118.5(10) yes
C(1a) C(2a) O(2a) 118.9(10) yes
C(9a) C(4a) C(5a) 120.2(12) yes
C(6a) C(5a) C(4a) 119.4(11) yes
C(10a) C(5a) C(4a) 122.0(12) yes
C(10a) C(5a) C(6a) 118.5(12) yes
C(7a) C(6a) C(5a) 119.4(11) yes
C(11a) C(7a) Ru(2) 130.7(6) yes
C(11a) C(7a) C(6a) 116.8(12) yes
C(11a) C(7a) C(8a) 123.9(12) yes
C(9a) C(8a) C(7a) 122.2(12) yes
C(8a) C(9a) C(4a) 119.3(11) yes
C(12a) C(9a) C(4a) 117.7(14) yes
C(12a) C(9a) C(8a) 123.0(14) yes
Hn(2b) N(1a) Hn(2a) 127(16) no
C(4) Ru(1) Cl(1) 107.8(4) no
C(4) Ru(1) O(1) 101.5(4) no
C(4) Ru(1) N(1) 166.6(4) no
C(5) Ru(1) Cl(1) 89.8(3) no
C(5) Ru(1) O(1) 133.9(4) no
C(5) Ru(1) N(1) 149.0(4) no
C(5) Ru(1) C(4) 37.2(5) no
C(6) Ru(1) Cl(1) 99.3(3) no
C(6) Ru(1) O(1) 168.8(4) no
C(6) Ru(1) N(1) 113.4(4) no
C(6) Ru(1) C(4) 67.8(5) no
C(6) Ru(1) C(5) 37.5(4) no
C(7) Ru(1) Cl(1) 130.4(3) no
C(7) Ru(1) O(1) 14.06(4) no
C(7) Ru(1) N(1) 91.9(4) no
C(7) Ru(1) C(4) 81.4(4) no
C(7) Ru(1) C(5) 68.4(4) no
C(7) Ru(1) C(6) 37.9(4) no
C(8) Ru(1) Cl(1) 167.3(4) no
C(8) Ru(1) O(1) 105.9(4) no
C(8) Ru(1) N(1) 99.5(5) no
C(8) Ru(1) C(4) 68.2(5) no
C(8) Ru(1) C(5) 80.1(5) no
C(8) Ru(1) C(6) 68.0(5) no
C(8) Ru(1) C(7) 38.3(5) no
C(9) Ru(1) Cl(1) 143.6(4) no
C(9) Ru(1) O(1) 89.6(4) no
C(9) Ru(1) N(1) 128.7(5) no
C(9) Ru(1) C(4) 37.9(5) no
C(9) Ru(1) C(5) 67.4(5) no
C(9) Ru(1) C(6) 80.0(5) no
C(9) Ru(1) C(7) 68.5(5) no
C(9) Ru(1) C(8) 37.4(5) no
C(5) C(4) Ru(1) 72.1(6) no
C(9) C(4) Ru(1) 70.2(7) no
C(4) C(5) Ru(1) 70.7(6) no
C(6) C(5) Ru(1) 70.9(6) no
C(10) C(5) Ru(1) 127.6(8) no
C(5) C(6) Ru(1) 71.5(6) no
C(7) C(6) Ru(1) 69.4(6) no
C(6) C(7) Ru(1) 72.7(6) no
C(8) C(7) Ru(1) 71.0(7) no
C(11) C(7) Ru(1) 129.4(7) no
C(7) C(8) Ru(1) 70.8(5) no
C(9) C(8) Ru(1) 71.6(7) no
C(4) C(9) Ru(1) 71.9(7) no
C(8) C(9) Ru(1) 71.0(7) no
C(12) C(9) Ru(1) 126.2(10) no
Hn(1a) N(1) Ru(1) 105(15) no
Hn(1b) N(1) Ru(1) 99(8) no
C(1) N(1) Hn(1a) 109(17) no
C(1) N(1) Hn(1b) 122(8) no
H(1) C(1) N(1) 108.8(6) no
C(2) C(1) H(1) 109.8(6) no
C(3) C(1) H(1) 104.1(7) no
H(3a) C(3) C(1) 108.1(7) no
H(3b) C(3) C(1) 114.5(7) no
H(3c) C(3) C(1) 105.7(7) no
H(4) C(4) Ru(1) 129.6(3) no
C(5) C(4) H(4) 120.5(7) no
C(9) C(4) H(4) 120.5(7) no
H(6) C(6) Ru(1) 131.9(3) no
H(6) C(6) C(5) 120.0(7) no
C(7) C(6) H(6) 120.0(7) no
H(8) C(8) Ru(1) 130.7(4) no
H(8) C(8) C(7) 119.7(7) no
C(9) C(8) H(8) 119.7(8) no
H(10a) C(10) C(5) 119.6(7) no
H(10b) C(10) C(5) 100.4(6) no
H(10c) C(10) C(5) 107.9(7) no
H(11a) C(11) C(7) 113.9(8) no
H(11b) C(11) C(7) 111.1(6) no
H(11c) C(11) C(7) 103.2(7) no
H(12a) C(12) C(9) 100.0(10) no
H(12b) C(12) C(9) 108.4(9) no
H(12c) C(12) C(9) 119.5(8) no
C(4a) Ru(2) Cl(2) 110.2(4) no
C(4a) Ru(2) O(1a) 99.9(4) no
C(4a) Ru(2) N(1a) 163.9(5) no
C(5a) Ru(2) Cl(2) 91.1(3) no
C(5a) Ru(2) O(1a) 131.0(4) no
C(5a) Ru(2) N(1a) 150.3(4) no
C(5a) Ru(2) C(4a) 36.8(5) no
C(6a) Ru(2) Cl(2) 99.1(3) no
C(6a) Ru(2) O(1a) 167.9(3) no
C(6a) Ru(2) N(1a) 113.3(4) no
C(6a) Ru(2) C(4a) 68.0(5) no
C(6a) Ru(2) C(5a) 38.1(4) no
C(7a) Ru(2) Cl(2) 130.3(3) no
C(7a) Ru(2) O(1a) 142.2(4) no
C(7a) Ru(2) N(1a) 90.1(4) no
C(7a) Ru(2) C(4a) 81.6(4) no
C(7a) Ru(2) C(5a) 69.6(4) no
C(7a) Ru(2) C(6a) 39.0(4) no
C(8a) Ru(2) Cl(2) 166.6(4) no
C(8a) Ru(2) O(1a) 108.3(5) no
C(8a) Ru(2) N(1a) 97.0(5) no
C(8a) Ru(2) C(4a) 68.2(5) no
C(8a) Ru(2) C(5a) 80.0(5) no
C(8a) Ru(2) C(6a) 67.8(5) no
C(8a) Ru(2) C(7a) 37.0(5) no
C(9a) Ru(2) Cl(2) 146.3(4) no
C(9a) Ru(2) O(1a) 89.1(4) no
C(9a) Ru(2) N(1a) 125.4(5) no
C(9a) Ru(2) C(4a) 38.5(5) no
C(9a) Ru(2) C(5a) 68.1(5) no
C(9a) Ru(2) C(6a) 81.1(5) no
C(9a) Ru(2) C(7a) 68.5(5) no
C(9a) Ru(2) C(8a) 37.7(5) no
C(5a) C(4a) Ru(2) 72.7(7) no
C(9a) C(4a) Ru(2) 69.6(7) no
C(4a) C(5a) Ru(2) 70.5(7) no
C(6a) C(5a) Ru(2) 69.5(6) no
C(10a) C(5a) Ru(2) 129.7(9) no
C(5a) C(6a) Ru(2) 72.3(6) no
C(6a) C(7a) Ru(2) 71.9(6) no
C(8a) C(7a) Ru(2) 72.6(7) no
C(7a) C(6a) Ru(2) 69.0(6) no
C(8a) C(7a) C(6a) 119.2(11) no
C(7a) C(8a) Ru(2) 70.4(6) no
C(9a) C(8a) Ru(2) 70.8(8) no
C(4a) C(9a) Ru(2) 71.9(7) no
C(8a) C(9a) Ru(2) 71.6(7) no
C(12a) C(9a) Ru(2) 126.3(10) no
Hn(2a) N(1a) Ru(2) 92(9) no
Hn(2b) N(1a) Ru(2) 106(13) no
C(1a) N(1a) Hn(2a) 106(10) no
C(1a) N(1a) Hn(2) 111(14) no
H(1a) C(1a) N(1a) 107.0(6) no
C(2a) C(1a) H(1a) 108.9(6) no
C(3a) C(1a) H(1a) 106.5(10) no
H(3d) C(3a) C(1a) 105.3(9) no
H(3e) C(3a) C(1a) 108.9(8) no
H(3f) C(3a) C(1a) 114.1(10) no
H(4a) C(4a) Ru(2) 130.5(3) no
C(5a) C(4a) H(4a) 119.9(7) no
C(9a) C(4a) H(4a) 119.9(7) no
H(6a) C(6a) Ru(2) 130.9(3) no
H(6a) C(6a) C(5a) 120.3(7) no
C(7a) C(6a) H(6a) 120.3(7) no
H(8a) C(8a) Ru(2) 133.4(3) no
H(8a) C(8a) C(7a) 118.9(8) no
C(9a) C(8a) H(8a) 118.9(7) no
H(10d) C(10a) C(5a) 110.3(8) no
H(10e) C(10a) C(5a) 109.7(7) no
H(10f) C(10a) C(5a) 108.4(7) no
H(11d) C(11a) C(7a) 96.5(8) no
H(11e) C(11a) C(7a) 114.8(7) no
H(11f) C(11a) C(7a) 116.2(6) no
H(12d) C(12a) C(9a) 100.9(10) no
H(12e) C(12a) C(9a) 124.1(9) no
H(12f) C(12a) C(9a) 102.5(8) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cl(1) Ru(1) . . 2.439(3) yes
O(1) Ru(1) . . 2.085(8) yes
N(1) Ru(1) . . 2.113(9) yes
C(4) Ru(1) . . 2.188(11) yes
C(5) Ru(1) . . 2.206(10) yes
C(6) Ru(1) . . 2.198(12) yes
C(7) Ru(1) . . 2.155(9) yes
C(8) Ru(1) . . 2.158(12) yes
C(9) Ru(1) . . 2.165(11) yes
C(2) O(1) . . 1.262(13) yes
C(2) O(2) . . 1.233(15) yes
C(1) N(1) . . 1.456(14) yes
C(2) C(1) . . 1.538(15) yes
C(3) C(1) . . 1.532(15) yes
C(5) C(4) . . 1.401(18) yes
C(9) C(4) . . 1.414(18) yes
C(6) C(5) . . 1.416(16) yes
C(10) C(5) . . 1.513(16) yes
C(7) C(6) . . 1.415(16) yes
C(8) C(7) . . 1.413(18) yes
C(11) C(7) . . 1.495(17) yes
C(9) C(8) . . 1.39(2) yes
C(12) C(9) . . 1.510(19) yes
Hn(1a) N(1) . . 0.64(18) no
Hn(1b) N(1) . . 1.08(16) no
Cl(2) Ru(2) . . 2.428(3) yes
O(1a) Ru(2) . . 2.094(9) yes
N(1a) Ru(2) . . 2.123(10) yes
C(4a) Ru(2) . . 2.194(11) yes
C(5a) Ru(2) . . 2.222(11) yes
C(6a) Ru(2) . . 2.185(11) yes
C(7a) Ru(2) . . 2.146(9) yes
C(8a) Ru(2) . . 2.173(13) yes
C(9a) Ru(2) . . 2.163(11) yes
C(2a) O(1a) . . 1.271(14) yes
C(2a) O(2a) . . 1.234(14) yes
C(1a) N(1a) . . 1.495(15) yes
C(2a) C(1a) . . 1.514(15) yes
C(3a) C(1a) . . 1.496(18) yes
C(5a) C(4a) . . 1.396(18) yes
C(9a) C(4a) . . 1.436(18) yes
C(6a) C(5a) . . 1.441(16) yes
C(10a) C(5a) . . 1.486(17) yes
C(7a) C(6a) . . 1.448(16) yes
C(8a) C(7a) . . 1.371(18) yes
C(11a) C(7a) . . 1.516(16) yes
C(9a) C(8a) . . 1.40(2) yes
C(12a) C(9a) . . 1.50(2) yes
Hn(2a) N(1a) . . 0.90(16) no
Hn(2b) N(1a) . . 0.78(18) no
