#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/38/4323886.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_4323886
loop_
_publ_author_name
'Kenneth Ka Hong Lee'
'Wing Tak Wong'
_publ_section_title
;
 A Hexanuclear Ruthenium Carbonyl Cluster Containing both μ3-Nitrene and
 μ5-Nitrido Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5393
_journal_page_last               5395
_journal_paper_doi               10.1021/ic960161x
_journal_volume                  35
_journal_year                    1996
_chemical_formula_moiety         'C19 H10 N2 O19 Ru6 '
_chemical_formula_sum            'C19 H10 N2 O19 Ru6'
_chemical_formula_weight         1176.71
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             'Thu May 22 07:59:27 2026'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 100.30(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.338(6)
_cell_length_b                   33.415(7)
_cell_length_c                   10.516(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298.2
_cell_measurement_theta_max      19.7
_cell_measurement_theta_min      13.3
_cell_volume                     3228(3)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_diffrn_ambient_temperature      298.2
_diffrn_measurement_device       AFC7R
_diffrn_measurement_method       'omega/2-theta scans'
_diffrn_orient_matrix_UB_11      -0.00415
_diffrn_orient_matrix_UB_12      -0.02650
_diffrn_orient_matrix_UB_13      -0.04468
_diffrn_orient_matrix_UB_21      -0.02591
_diffrn_orient_matrix_UB_22      0.01370
_diffrn_orient_matrix_UB_23      -0.08556
_diffrn_orient_matrix_UB_31      0.10563
_diffrn_orient_matrix_UB_32      0.00232
_diffrn_orient_matrix_UB_33      -0.00494
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoKalpha
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  3.39
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4624
_diffrn_reflns_theta_max         22.49
_diffrn_standards_decay_%        -0.64
_diffrn_standards_interval_count 250
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.816
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.850
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   psi-scan
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    2.421
_exptl_crystal_description
;
;
_exptl_crystal_F_000             2216.00
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.41
_refine_diff_density_min         -0.44
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.505
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         2883
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0344
_refine_ls_shift/esd_max         0.0090
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0367
_reflns_number_observed          2883
_reflns_number_total             4322
_reflns_observed_criterion       3.00
_cod_data_source_file            ic960161x.cif
_cod_data_source_block           wong207-lkh025-1
_cod_original_sg_symbol_H-M      'P 21/n '
_cod_original_formula_sum        'C19 H10 N2 O19 Ru6 '
_cod_database_code               4323886
loop_
_symmetry_equiv_pos_as_xyz
'   +x,   +y,   +z'
1/2-x,1/2+y,1/2-z
'   -x,   -y,   -z'
1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
Ru(1) 0.4158(1) 0.10033(3) 0.74090(10) 0.0392(3) Uij ? ?
Ru(2) 0.4310(1) 0.18636(3) 0.73976(10) 0.0390(3) Uij ? ?
Ru(3) 0.1713(1) 0.19296(3) 0.83391(9) 0.0354(3) Uij ? ?
Ru(4) 0.1269(1) 0.10651(3) 0.83212(9) 0.0356(3) Uij ? ?
Ru(5) 0.16815(10) 0.15962(3) 0.59050(9) 0.0332(3) Uij ? ?
Ru(6) 0.0638(1) 0.07445(3) 0.50558(10) 0.0373(3) Uij ? ?
O(1) 0.554(1) 0.0231(3) 0.675(1) 0.102(5) Uij ? ?
O(2) 0.5799(10) 0.0952(3) 1.0117(10) 0.074(4) Uij ? ?
O(3) 0.6828(9) 0.1383(3) 0.6652(10) 0.072(4) Uij ? ?
O(4) 0.6096(8) 0.2022(3) 1.0013(9) 0.068(3) Uij ? ?
O(5) 0.574(1) 0.2585(4) 0.646(1) 0.119(5) Uij ? ?
O(6) 0.167(1) 0.2844(3) 0.831(1) 0.105(5) Uij ? ?
O(7) 0.3151(10) 0.1909(3) 1.1142(9) 0.065(3) Uij ? ?
O(8) -0.1347(10) 0.1830(3) 0.8962(9) 0.078(4) Uij ? ?
O(9) 0.268(1) 0.0922(3) 1.1091(10) 0.084(4) Uij ? ?
O(10) -0.149(1) 0.0705(3) 0.893(1) 0.086(4) Uij ? ?
O(11) 0.324(1) 0.2162(3) 0.4329(9) 0.074(4) Uij ? ?
O(12) -0.0610(10) 0.2226(3) 0.5767(9) 0.064(3) Uij ? ?
O(13) -0.245(1) 0.0478(3) 0.4624(10) 0.075(4) Uij ? ?
O(14) 0.133(1) 0.0182(3) 0.298(1) 0.075(4) Uij ? ?
O(15) 0.2759(8) 0.1055(2) 0.5494(7) 0.036(2) Uij ? ?
O(16) 0.1422(9) 0.0355(2) 0.6689(8) 0.045(3) Uij ? ?
O(17) 0.2259(10) 0.0255(3) 0.8792(8) 0.057(3) Uij ? ?
O(18) 0.0497(8) 0.1529(2) 0.3970(7) 0.042(3) Uij ? ?
O(19) -0.0746(9) 0.1096(3) 0.2618(8) 0.055(3) Uij ? ?
N(1) 0.2733(9) 0.1466(3) 0.7691(9) 0.031(3) Uij ? ?
N(2) 0.0284(9) 0.1163(3) 0.6385(9) 0.034(3) Uij ? ?
C(1) 0.504(1) 0.0524(4) 0.699(1) 0.060(5) Uij ? ?
C(2) 0.519(1) 0.0964(4) 0.904(1) 0.046(4) Uij ? ?
C(3) 0.567(1) 0.1415(4) 0.694(1) 0.046(4) Uij ? ?
C(4) 0.544(1) 0.1957(4) 0.900(1) 0.048(4) Uij ? ?
C(5) 0.522(2) 0.2313(5) 0.682(2) 0.073(6) Uij ? ?
C(6) 0.168(1) 0.2505(4) 0.833(1) 0.058(5) Uij ? ?
C(7) 0.260(1) 0.1928(4) 1.009(1) 0.040(4) Uij ? ?
C(8) -0.023(2) 0.1821(5) 0.873(1) 0.060(5) Uij ? ?
C(9) 0.223(1) 0.0989(4) 1.004(1) 0.046(4) Uij ? ?
C(10) -0.045(2) 0.0841(4) 0.873(1) 0.053(5) Uij ? ?
C(11) 0.288(1) 0.1963(4) 0.511(1) 0.048(4) Uij ? ?
C(12) 0.036(1) 0.2010(4) 0.608(1) 0.044(4) Uij ? ?
C(13) -0.126(1) 0.0562(4) 0.477(1) 0.055(5) Uij ? ?
C(14) 0.110(1) 0.0386(4) 0.379(1) 0.053(5) Uij ? ?
C(15) 0.356(1) 0.1051(4) 0.443(1) 0.054(5) Uij ? ?
C(16) 0.175(1) 0.0498(4) 0.781(1) 0.044(4) Uij ? ?
C(17) 0.253(2) -0.0159(5) 0.851(2) 0.085(6) Uij ? ?
C(18) 0.009(1) 0.1173(4) 0.375(1) 0.041(4) Uij ? ?
C(19) -0.111(2) 0.1424(5) 0.174(1) 0.076(6) Uij ? ?
H(1) -0.063 0.124 0.629 0.072 Uij ? ?
H(2) 0.412 0.081 0.443 0.061 Uij ? ?
H(3) 0.294 0.107 0.361 0.061 Uij ? ?
H(4) 0.425 0.127 0.450 0.061 Uij ? ?
H(5) 0.165 -0.029 0.808 0.092 Uij ? ?
H(6) 0.323 -0.018 0.794 0.092 Uij ? ?
H(7) 0.289 -0.031 0.927 0.092 Uij ? ?
H(8) -0.026 0.155 0.152 0.084 Uij ? ?
H(9) -0.172 0.134 0.094 0.084 Uij ? ?
H(10) -0.164 0.163 0.211 0.084 Uij ? ?
loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ru 0 24 -1.259 0.836 'International Tables'
N 0 8 0.006 0.003 'International Tables'
C 0 76 0.003 0.002 'International Tables'
O 0 76 0.011 0.006 'International Tables'
H 0 40 0.000 0.000 'International Tables'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
3 -2 -2
3 -4 -1
3 0 -3
