#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:32:45 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179753 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/49/7004925.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_7004925
loop_
_publ_author_name
'Johnson, Tony R.'
'Mann, Brian E.'
'Teasdale, Ian P.'
'Adams, Harry'
'Foresti, Roberta'
'Green, Colin J.'
'Motterlini, Roberto'
_publ_section_title
;
 Metal carbonyls as pharmaceuticals? [Ru(CO)3Cl(glycinate)], a
 CO-releasing molecule with an extensive aqueous solution chemistry.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1500
_journal_page_last               1508
_journal_paper_doi               10.1039/b613629j
_journal_year                    2007
_chemical_formula_sum            'C6 H7 Cl2 N O5 Ru'
_chemical_formula_weight         345.10
_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                 97.390(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   5.767(5)
_cell_length_b                   35.76(4)
_cell_length_c                   11.050(12)
_cell_measurement_reflns_used    780
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.23
_cell_measurement_theta_min      1.17
_cell_volume                     2260(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 100
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.2958
_diffrn_reflns_av_sigmaI/netI    0.2190
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11619
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.14
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.859
_exptl_absorpt_correction_T_max  0.8359
_exptl_absorpt_correction_T_min  0.6055
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    2.029
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         4.357
_refine_diff_density_min         -3.899
_refine_diff_density_rms         0.432
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         3965
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.140
_refine_ls_R_factor_all          0.2139
_refine_ls_R_factor_gt           0.1493
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3437
_refine_ls_wR_factor_ref         0.3759
_reflns_number_gt                2349
_reflns_number_total             3965
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b613629j.txt
_cod_data_source_block           ims42a
_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      P2(1)/c
_cod_database_code               7004925
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.4674(3) 0.44819(4) 0.25260(13) 0.0304(6) Uani 1 1 d . . .
Ru2 Ru 0.0433(3) 0.37346(4) 0.72680(13) 0.0312(6) Uani 1 1 d . . .
Cl1 Cl 0.2008(9) 0.42614(15) 0.3887(5) 0.0407(12) Uani 1 1 d . . .
Cl2 Cl 0.2315(10) 0.41951(16) 0.0829(5) 0.0515(16) Uani 1 1 d . . .
Cl1A Cl -0.1793(13) 0.31665(18) 0.7261(6) 0.0598(18) Uani 1 1 d . . .
Cl2A Cl -0.2558(9) 0.39903(16) 0.5837(4) 0.0408(13) Uani 1 1 d . . .
N1 N 0.651(3) 0.3969(5) 0.2870(12) 0.031(4) Uani 1 1 d . . .
H1A H 0.7890 0.4025 0.3347 0.037 Uiso 1 1 calc R . .
H1B H 0.5646 0.3825 0.3339 0.037 Uiso 1 1 calc R . .
N1A N 0.213(3) 0.3533(5) 0.5757(14) 0.043(4) Uani 1 1 d . . .
H1AA H 0.1242 0.3604 0.5042 0.052 Uiso 1 1 calc R . .
H1AB H 0.3555 0.3650 0.5784 0.052 Uiso 1 1 calc R . .
O1 O 0.749(3) 0.4866(4) 0.4684(12) 0.041(4) Uani 1 1 d . . .
O2 O 0.162(3) 0.5176(4) 0.2194(12) 0.046(4) Uani 1 1 d . . .
O3 O 0.757(3) 0.4779(4) 0.0667(14) 0.049(4) Uani 1 1 d . . .
O4 O 0.943(3) 0.3329(5) 0.3177(16) 0.064(5) Uani 1 1 d . . .
O5 O 0.898(4) 0.3209(6) 0.1194(18) 0.097(8) Uani 1 1 d . . .
O1A O 0.382(3) 0.3363(5) 0.9196(14) 0.058(5) Uani 1 1 d . . .
O2A O -0.268(3) 0.4041(5) 0.9051(13) 0.048(4) Uani 1 1 d . . .
O3A O 0.309(3) 0.4466(4) 0.7320(13) 0.043(4) Uani 1 1 d . . .
O4A O 0.465(4) 0.3239(5) 0.3974(16) 0.068(5) Uani 1 1 d . . .
O5A O 0.449(4) 0.2653(5) 0.472(2) 0.076(6) Uani 1 1 d . . .
C1 C 0.654(3) 0.4715(5) 0.3888(16) 0.025(4) Uani 1 1 d . . .
C2 C 0.289(3) 0.4923(6) 0.2320(17) 0.032(4) Uani 1 1 d . . .
C3 C 0.658(4) 0.4656(6) 0.1401(18) 0.038(5) Uani 1 1 d . . .
C4 C 0.709(4) 0.3731(7) 0.1870(17) 0.052(7) Uani 1 1 d . . .
H4A H 0.5606 0.3642 0.1407 0.063 Uiso 1 1 calc R . .
H4B H 0.7879 0.3888 0.1309 0.063 Uiso 1 1 calc R . .
C5 C 0.854(6) 0.3411(6) 0.2195(18) 0.060(8) Uani 1 1 d . . .
C6 C 1.070(6) 0.2884(9) 0.143(3) 0.088(10) Uani 1 1 d . . .
H6A H 1.0868 0.2760 0.0654 0.132 Uiso 1 1 calc R . .
H6B H 1.0113 0.2705 0.1987 0.132 Uiso 1 1 calc R . .
H6C H 1.2224 0.2980 0.1792 0.132 Uiso 1 1 calc R . .
C1A C 0.262(3) 0.3500(6) 0.8466(15) 0.032(5) Uani 1 1 d . . .
C2A C -0.140(5) 0.3930(5) 0.8460(17) 0.043(6) Uani 1 1 d . . .
C3A C 0.215(3) 0.4191(5) 0.7246(15) 0.028(4) Uani 1 1 d . . .
C4A C 0.252(5) 0.3123(6) 0.571(2) 0.057(7) Uani 1 1 d . . .
H4AA H 0.0988 0.2994 0.5565 0.068 Uiso 1 1 calc R . .
H4AB H 0.3324 0.3038 0.6509 0.068 Uiso 1 1 calc R . .
C5A C 0.398(5) 0.3019(6) 0.471(2) 0.050(6) Uani 1 1 d . . .
C6A C 0.612(8) 0.2529(8) 0.387(4) 0.123(16) Uani 1 1 d . . .
H6AA H 0.6364 0.2259 0.3950 0.184 Uiso 1 1 calc R . .
H6AB H 0.7621 0.2658 0.4065 0.184 Uiso 1 1 calc R . .
H6AC H 0.5458 0.2588 0.3029 0.184 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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 Ru1 C2 90.0(8) . . ?
C3 Ru1 C1 93.4(9) . . ?
C2 Ru1 C1 88.5(8) . . ?
C3 Ru1 N1 94.8(7) . . ?
C2 Ru1 N1 175.2(7) . . ?
C1 Ru1 N1 91.0(6) . . ?
C3 Ru1 Cl2 86.8(7) . . ?
C2 Ru1 Cl2 91.0(6) . . ?
C1 Ru1 Cl2 179.4(6) . . ?
N1 Ru1 Cl2 89.4(4) . . ?
C3 Ru1 Cl1 176.5(6) . . ?
C2 Ru1 Cl1 88.1(6) . . ?
C1 Ru1 Cl1 89.5(6) . . ?
N1 Ru1 Cl1 87.1(5) . . ?
Cl2 Ru1 Cl1 90.3(2) . . ?
C1A Ru2 C3A 94.9(8) . . ?
C1A Ru2 C2A 93.3(9) . . ?
C3A Ru2 C2A 91.7(8) . . ?
C1A Ru2 N1A 93.7(8) . . ?
C3A Ru2 N1A 89.3(7) . . ?
C2A Ru2 N1A 172.8(8) . . ?
C1A Ru2 Cl2A 174.8(6) . . ?
C3A Ru2 Cl2A 89.8(6) . . ?
C2A Ru2 Cl2A 84.3(7) . . ?
N1A Ru2 Cl2A 88.7(5) . . ?
C1A Ru2 Cl1A 86.4(6) . . ?
C3A Ru2 Cl1A 178.7(6) . . ?
C2A Ru2 Cl1A 88.2(6) . . ?
N1A Ru2 Cl1A 90.6(5) . . ?
Cl2A Ru2 Cl1A 88.9(2) . . ?
C4 N1 Ru1 121.5(11) . . ?
C4 N1 H1A 106.9 . . ?
Ru1 N1 H1A 106.9 . . ?
C4 N1 H1B 106.9 . . ?
Ru1 N1 H1B 106.9 . . ?
H1A N1 H1B 106.7 . . ?
C4A N1A Ru2 116.1(13) . . ?
C4A N1A H1AA 108.3 . . ?
Ru2 N1A H1AA 108.3 . . ?
C4A N1A H1AB 108.3 . . ?
Ru2 N1A H1AB 108.3 . . ?
H1AA N1A H1AB 107.4 . . ?
C5 O5 C6 117(2) . . ?
C5A O5A C6A 116(2) . . ?
O1 C1 Ru1 175.0(16) . . ?
O2 C2 Ru1 174.1(17) . . ?
O3 C3 Ru1 173.9(17) . . ?
C5 C4 N1 117.1(15) . . ?
C5 C4 H4A 108.0 . . ?
N1 C4 H4A 108.0 . . ?
C5 C4 H4B 108.0 . . ?
N1 C4 H4B 108.0 . . ?
H4A C4 H4B 107.3 . . ?
O4 C5 O5 121(2) . . ?
O4 C5 C4 127(2) . . ?
O5 C5 C4 112.3(18) . . ?
O5 C6 H6A 109.5 . . ?
O5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
O5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O1A C1A Ru2 177(2) . . ?
O2A C2A Ru2 172(2) . . ?
O3A C3A Ru2 174.2(17) . . ?
N1A C4A C5A 111.5(19) . . ?
N1A C4A H4AA 109.3 . . ?
C5A C4A H4AA 109.3 . . ?
N1A C4A H4AB 109.3 . . ?
C5A C4A H4AB 109.3 . . ?
H4AA C4A H4AB 108.0 . . ?
O4A C5A O5A 123(2) . . ?
O4A C5A C4A 125(2) . . ?
O5A C5A C4A 112(2) . . ?
O5A C6A H6AA 109.5 . . ?
O5A C6A H6AB 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
O5A C6A H6AC 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 C3 1.87(2) . ?
Ru1 C2 1.88(2) . ?
Ru1 C1 1.923(17) . ?
Ru1 N1 2.125(15) . ?
Ru1 Cl2 2.400(5) . ?
Ru1 Cl1 2.417(6) . ?
Ru2 C1A 1.902(16) . ?
Ru2 C3A 1.91(2) . ?
Ru2 C2A 1.92(2) . ?
Ru2 N1A 2.165(17) . ?
Ru2 Cl2A 2.369(5) . ?
Ru2 Cl1A 2.402(7) . ?
N1 C4 1.47(2) . ?
N1 H1A 0.9200 . ?
N1 H1B 0.9200 . ?
N1A C4A 1.48(3) . ?
N1A H1AA 0.9200 . ?
N1A H1AB 0.9200 . ?
O1 C1 1.11(2) . ?
O2 C2 1.16(2) . ?
O3 C3 1.14(3) . ?
O4 C5 1.18(3) . ?
O5 C5 1.37(3) . ?
O5 C6 1.53(3) . ?
O1A C1A 1.11(2) . ?
O2A C2A 1.12(3) . ?
O3A C3A 1.12(2) . ?
O4A C5A 1.23(3) . ?
O5A C5A 1.34(3) . ?
O5A C6A 1.48(5) . ?
C4 C5 1.44(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C4A C5A 1.53(3) . ?
C4A H4AA 0.9900 . ?
C4A H4AB 0.9900 . ?
C6A H6AA 0.9800 . ?
C6A H6AB 0.9800 . ?
C6A H6AC 0.9800 . ?
