#------------------------------------------------------------------------------
#$Date: 2016-03-26 13:35:34 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180228 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/14/7111419.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_7111419
loop_
_publ_author_name
'Munslow, Ian J.'
'Wade, Andrew R.'
'Deeth, Robert J.'
'Scott, Peter'
_publ_section_title
;
 Aminooxazolinate; a chiral amidinate analogue
;
_journal_issue                   22
_journal_name_full               'Chemical Communications'
_journal_page_first              2596
_journal_page_last               2597
_journal_paper_doi               10.1039/b409113b
_journal_year                    2004
_chemical_formula_sum            'C21 H27 Cl N2 O Ru'
_chemical_formula_weight         459.97
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.5710(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.2335(6)
_cell_length_b                   15.6579(9)
_cell_length_c                   12.9042(7)
_cell_measurement_reflns_used    3390
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.07
_cell_volume                     2032.6(2)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1994)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Siemens SMART diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1540
_diffrn_reflns_av_sigmaI/netI    0.1280
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10126
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.07
_diffrn_standards_decay_%        nil
_exptl_absorpt_coefficient_mu    0.915
_exptl_absorpt_correction_T_max  0.927998
_exptl_absorpt_correction_T_min  0.491667
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.321
_refine_diff_density_min         -1.404
_refine_diff_density_rms         0.168
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     240
_refine_ls_number_reflns         3544
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.131
_refine_ls_R_factor_all          0.1432
_refine_ls_R_factor_gt           0.0942
_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)+(0.0212P)²+30.6829P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1697
_refine_ls_wR_factor_ref         0.1947
_reflns_number_gt                2442
_reflns_number_total             3544
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b409113bsup1.cif
_cod_data_source_block           ijm338m_[Ru(eta-p-iPrMeC6H4)L3Cl]
_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 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7111419
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Ru1 Ru 0.89323(8) 0.12349(5) 0.75986(7) 0.0227(3) Uani 1 1 d .
Cl1 Cl 0.7891(3) 0.25793(17) 0.7021(2) 0.0373(7) Uani 1 1 d .
O1 O 0.9830(8) 0.1543(5) 0.4851(6) 0.0358(19) Uani 1 1 d .
N1 N 0.8686(9) 0.0899(6) 0.5992(7) 0.028(2) Uani 1 1 d .
N2 N 1.0427(8) 0.1649(6) 0.6726(7) 0.026(2) Uani 1 1 d .
C1 C 0.7832(12) 0.0773(7) 0.4950(9) 0.036(3) Uani 1 1 d .
C2 C 0.8805(12) 0.1002(8) 0.4208(9) 0.038(3) Uani 1 1 d .
H2A H 0.9208 0.0480 0.3969 0.045 Uiso 1 1 calc R
H2B H 0.8342 0.1317 0.3583 0.045 Uiso 1 1 calc R
C3 C 0.9705(10) 0.1361(7) 0.5865(8) 0.026(2) Uani 1 1 d .
C4 C 0.6624(11) 0.1378(8) 0.4814(10) 0.041(3) Uani 1 1 d .
H4A H 0.6930 0.1972 0.4828 0.061 Uiso 1 1 calc R
H4B H 0.6133 0.1285 0.5388 0.061 Uiso 1 1 calc R
H4C H 0.6040 0.1262 0.4137 0.061 Uiso 1 1 calc R
C5 C 0.7349(14) -0.0156(9) 0.4816(11) 0.053(4) Uani 1 1 d .
H5A H 0.8116 -0.0538 0.4857 0.080 Uiso 1 1 calc R
H5B H 0.6765 -0.0223 0.4128 0.080 Uiso 1 1 calc R
H5C H 0.6857 -0.0301 0.5376 0.080 Uiso 1 1 calc R
C6 C 1.1573(10) 0.2162(7) 0.6879(9) 0.026(2) Uani 1 1 d .
C7 C 1.1986(11) 0.2557(7) 0.7830(9) 0.029(3) Uani 1 1 d .
H7A H 1.1451 0.2510 0.8356 0.035 Uiso 1 1 calc R
C8 C 1.3162(12) 0.3027(7) 0.8051(10) 0.038(3) Uani 1 1 d .
H8A H 1.3428 0.3289 0.8721 0.046 Uiso 1 1 calc R
C9 C 1.3941(13) 0.3104(9) 0.7282(12) 0.052(4) Uani 1 1 d .
H9A H 1.4767 0.3397 0.7433 0.062 Uiso 1 1 calc R
C10 C 1.3510(12) 0.2755(8) 0.6300(10) 0.038(3) Uani 1 1 d .
H10I H 1.4013 0.2841 0.5759 0.045 Uiso 1 1 calc R
C11 C 1.2335(12) 0.2275(8) 0.6093(10) 0.036(3) Uani 1 1 d .
H11A H 1.2055 0.2025 0.5417 0.043 Uiso 1 1 calc R
C101 C 1.1683(12) 0.0232(9) 0.8748(10) 0.044(3) Uani 1 1 d .
H10J H 1.2217 0.0391 0.9431 0.065 Uiso 1 1 calc R
H10K H 1.2001 0.0546 0.8186 0.065 Uiso 1 1 calc R
H10L H 1.1767 -0.0383 0.8635 0.065 Uiso 1 1 calc R
C102 C 1.0256(10) 0.0450(7) 0.8736(8) 0.028(3) Uani 1 1 d .
C103 C 0.9195(11) -0.0064(7) 0.8201(8) 0.031(3) Uani 1 1 d .
H10D H 0.9406 -0.0522 0.7718 0.037 Uiso 1 1 calc R
C104 C 0.7859(11) 0.0169(7) 0.8147(9) 0.028(3) Uani 1 1 d .
H10H H 0.7163 -0.0130 0.7628 0.033 Uiso 1 1 calc R
C105 C 0.7505(10) 0.0936(7) 0.8628(9) 0.028(3) Uani 1 1 d .
C106 C 0.8571(11) 0.1435(7) 0.9194(8) 0.028(3) Uani 1 1 d .
H10C H 0.8379 0.2026 0.9417 0.034 Uiso 1 1 calc R
C107 C 0.9892(10) 0.1189(8) 0.9250(8) 0.029(2) Uani 1 1 d .
H10A H 1.0600 0.1620 0.9503 0.034 Uiso 1 1 calc R
C108 C 0.6089(10) 0.1257(8) 0.8529(8) 0.030(2) Uani 1 1 d .
H10B H 0.6083 0.1882 0.8367 0.037 Uiso 1 1 calc R
C109 C 0.5107(11) 0.0816(9) 0.7657(10) 0.045(3) Uani 1 1 d .
H10E H 0.5464 0.0819 0.7002 0.068 Uiso 1 1 calc R
H10F H 0.4257 0.1121 0.7546 0.068 Uiso 1 1 calc R
H10G H 0.4971 0.0225 0.7863 0.068 Uiso 1 1 calc R
C110 C 0.5635(12) 0.1143(9) 0.9568(10) 0.045(3) Uani 1 1 d .
H11B H 0.6264 0.1425 1.0127 0.068 Uiso 1 1 calc R
H11C H 0.5593 0.0533 0.9726 0.068 Uiso 1 1 calc R
H11D H 0.4751 0.1397 0.9525 0.068 Uiso 1 1 calc R
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'
O O 0.0106 0.0060 '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'
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
N1 Ru1 N2 62.0(3) y
N1 Ru1 C103 95.9(4) y
N2 Ru1 C103 114.5(4) y
N1 Ru1 C107 154.8(4) y
N2 Ru1 C107 106.5(3) y
C103 Ru1 C107 67.4(4) ?
N1 Ru1 C106 162.5(4) ?
N2 Ru1 C106 135.1(4) ?
C103 Ru1 C106 80.1(4) ?
C107 Ru1 C106 37.3(4) ?
N1 Ru1 C102 117.9(4) ?
N2 Ru1 C102 96.2(4) ?
C103 Ru1 C102 38.1(4) ?
C107 Ru1 C102 37.9(4) ?
C106 Ru1 C102 68.8(4) ?
N1 Ru1 C104 98.7(4) ?
N2 Ru1 C104 147.6(4) ?
C103 Ru1 C104 37.6(4) ?
C107 Ru1 C104 79.7(4) ?
C106 Ru1 C104 67.8(4) ?
C102 Ru1 C104 68.8(4) ?
N1 Ru1 C105 124.6(4) ?
N2 Ru1 C105 173.0(4) ?
C103 Ru1 C105 68.7(4) ?
C107 Ru1 C105 68.4(4) ?
C106 Ru1 C105 38.1(4) ?
C102 Ru1 C105 82.7(4) ?
C104 Ru1 C105 38.0(4) ?
N1 Ru1 Cl1 87.0(3) y
N2 Ru1 Cl1 83.8(2) y
C103 Ru1 Cl1 160.7(3) ?
C107 Ru1 Cl1 115.2(3) ?
C106 Ru1 Cl1 91.4(3) ?
C102 Ru1 Cl1 151.9(3) ?
C104 Ru1 Cl1 123.1(3) ?
C105 Ru1 Cl1 93.9(3) ?
N1 Ru1 C3 31.2(3) y
N2 Ru1 C3 31.1(3) y
C103 Ru1 C3 110.7(4) ?
C107 Ru1 C3 135.6(3) ?
C106 Ru1 C3 164.7(4) ?
C102 Ru1 C3 112.6(4) ?
C104 Ru1 C3 127.4(4) ?
C105 Ru1 C3 155.1(4) ?
Cl1 Ru1 C3 81.4(3) y
C3 O1 C2 103.7(8) ?
C3 N1 C1 108.2(9) ?
C3 N1 Ru1 91.8(7) ?
C1 N1 Ru1 150.8(7) ?
C3 N2 C6 130.4(9) ?
C3 N2 Ru1 89.7(6) ?
C6 N2 Ru1 138.7(7) ?
N1 C1 C5 110.7(10) ?
N1 C1 C4 110.5(9) ?
C5 C1 C4 109.5(10) ?
N1 C1 C2 101.1(9) ?
C5 C1 C2 112.4(10) ?
C4 C1 C2 112.4(10) ?
O1 C2 C1 104.9(8) ?
O1 C2 H2A 110.8 ?
C1 C2 H2A 110.8 ?
O1 C2 H2B 110.8 ?
C1 C2 H2B 110.8 ?
H2A C2 H2B 108.8 ?
N2 C3 N1 115.3(9) ?
N2 C3 O1 127.5(10) ?
N1 C3 O1 116.9(9) ?
N2 C3 Ru1 59.2(5) ?
N1 C3 Ru1 57.0(5) ?
O1 C3 Ru1 165.4(7) ?
C1 C4 H4A 109.5 ?
C1 C4 H4B 109.5 ?
H4A C4 H4B 109.5 ?
C1 C4 H4C 109.5 ?
H4A C4 H4C 109.5 ?
H4B C4 H4C 109.5 ?
C1 C5 H5A 109.5 ?
C1 C5 H5B 109.5 ?
H5A C5 H5B 109.5 ?
C1 C5 H5C 109.5 ?
H5A C5 H5C 109.5 ?
H5B C5 H5C 109.5 ?
C7 C6 C11 118.1(10) ?
C7 C6 N2 119.7(9) ?
C11 C6 N2 122.1(10) ?
C6 C7 C8 122.3(11) ?
C6 C7 H7A 118.9 ?
C8 C7 H7A 118.9 ?
C9 C8 C7 119.1(12) ?
C9 C8 H8A 120.4 ?
C7 C8 H8A 120.4 ?
C10 C9 C8 119.7(12) ?
C10 C9 H9A 120.1 ?
C8 C9 H9A 120.1 ?
C9 C10 C11 120.5(11) ?
C9 C10 H10I 119.8 ?
C11 C10 H10I 119.8 ?
C6 C11 C10 120.1(12) ?
C6 C11 H11A 120.0 ?
C10 C11 H11A 120.0 ?
C102 C101 H10J 109.5 ?
C102 C101 H10K 109.5 ?
H10J C101 H10K 109.5 ?
C102 C101 H10L 109.5 ?
H10J C101 H10L 109.5 ?
H10K C101 H10L 109.5 ?
C107 C102 C103 116.5(10) ?
C107 C102 C101 121.4(10) ?
C103 C102 C101 122.2(11) ?
C107 C102 Ru1 70.8(6) ?
C103 C102 Ru1 70.6(6) ?
C101 C102 Ru1 128.2(8) ?
C104 C103 C102 121.8(11) ?
C104 C103 Ru1 71.6(6) ?
C102 C103 Ru1 71.3(6) ?
C104 C103 H10D 118.4 ?
C102 C103 H10D 118.4 ?
Ru1 C103 H10D 118.4 ?
C103 C104 C105 121.2(10) ?
C103 C104 Ru1 70.8(6) ?
C105 C104 Ru1 71.4(6) ?
C103 C104 H10H 118.6 ?
C105 C104 H10H 118.6 ?
Ru1 C104 H10H 118.6 ?
C106 C105 C104 116.8(10) ?
C106 C105 C108 119.3(10) ?
C104 C105 C108 123.8(10) ?
C106 C105 Ru1 70.3(6) ?
C104 C105 Ru1 70.6(6) ?
C108 C105 Ru1 127.5(8) ?
C107 C106 C105 121.1(10) ?
C107 C106 Ru1 71.2(6) ?
C105 C106 Ru1 71.6(6) ?
C107 C106 H10C 118.8 ?
C105 C106 H10C 118.8 ?
Ru1 C106 H10C 118.8 ?
C106 C107 C102 122.5(9) ?
C106 C107 Ru1 71.4(6) ?
C102 C107 Ru1 71.3(6) ?
C106 C107 H10A 117.9 ?
C102 C107 H10A 117.9 ?
Ru1 C107 H10A 117.9 ?
C110 C108 C105 109.3(9) ?
C110 C108 C109 109.4(10) ?
C105 C108 C109 113.6(10) ?
C110 C108 H10B 108.1 ?
C105 C108 H10B 108.1 ?
C109 C108 H10B 108.1 ?
C108 C109 H10E 109.5 ?
C108 C109 H10F 109.5 ?
H10E C109 H10F 109.5 ?
C108 C109 H10G 109.5 ?
H10E C109 H10G 109.5 ?
H10F C109 H10G 109.5 ?
C108 C110 H11B 109.5 ?
C108 C110 H11C 109.5 ?
H11B C110 H11C 109.5 ?
C108 C110 H11D 109.5 ?
H11B C110 H11D 109.5 ?
H11C C110 H11D 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Ru1 N1 2.108(9) y
Ru1 N2 2.159(9) y
Ru1 C103 2.176(11) y
Ru1 C107 2.177(10) y
Ru1 C106 2.180(10) y
Ru1 C102 2.185(11) y
Ru1 C104 2.186(11) y
Ru1 C105 2.197(11) y
Ru1 Cl1 2.415(3) y
Ru1 C3 2.514(10) y
O1 C3 1.368(12) y
O1 C2 1.479(14) y
N1 C3 1.304(13) y
N1 C1 1.476(14) y
N2 C3 1.297(13) y
N2 C6 1.405(13) y
C1 C5 1.536(17) ?
C1 C4 1.542(16) ?
C1 C2 1.545(16) ?
C2 H2A 0.9900 ?
C2 H2B 0.9900 ?
C4 H4A 0.9800 ?
C4 H4B 0.9800 ?
C4 H4C 0.9800 ?
C5 H5A 0.9800 ?
C5 H5B 0.9800 ?
C5 H5C 0.9800 ?
C6 C7 1.370(15) ?
C6 C11 1.399(14) ?
C7 C8 1.395(15) ?
C7 H7A 0.9500 ?
C8 C9 1.387(17) ?
C8 H8A 0.9500 ?
C9 C10 1.376(18) ?
C9 H9A 0.9500 ?
C10 C11 1.403(16) ?
C10 H10I 0.9500 ?
C11 H11A 0.9500 ?
C101 C102 1.497(15) ?
C101 H10J 0.9800 ?
C101 H10K 0.9800 ?
C101 H10L 0.9800 ?
C102 C107 1.417(16) ?
C102 C103 1.423(15) ?
C103 C104 1.404(15) ?
C103 H10D 1.0000 ?
C104 C105 1.429(15) ?
C104 H10H 1.0000 ?
C105 C106 1.429(15) ?
C105 C108 1.517(14) ?
C106 C107 1.395(15) ?
C106 H10C 1.0000 ?
C107 H10A 1.0000 ?
C108 C110 1.509(15) ?
C108 C109 1.529(16) ?
C108 H10B 1.0000 ?
C109 H10E 0.9800 ?
C109 H10F 0.9800 ?
C109 H10G 0.9800 ?
C110 H11B 0.9800 ?
C110 H11C 0.9800 ?
C110 H11D 0.9800 ?
