#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/00/4060092.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_4060092
loop_
_publ_author_name
'Cabeza, Javier A.'
'del Río, Ignacio'
'García-Álvarez, Pablo'
'Miguel, Daniel'
_publ_section_title
;
Reactivity of Diphenylacetylene with a Basal Edge-Bridged Square-Pyramidal 
Hexaruthenium Cluster. Characterization of Penta-, Hexa-, and Heptanuclear 
Alkyne Derivatives
;
_journal_issue                   4
_journal_name_full               Organometallics
_journal_page_first              665
_journal_page_last               674
_journal_paper_doi               10.1021/om049186r
_journal_volume                  24
_journal_year                    2005
_chemical_formula_sum            'C36 H16 N2 O16 Ru6'
_chemical_formula_weight         1338.93
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.354(5)
_cell_length_b                   17.951(7)
_cell_length_c                   18.506(7)
_cell_measurement_temperature    296(2)
_cell_volume                     4104(3)
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean ?
_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  0.0286
_diffrn_reflns_av_sigmaI/netI    0.0223
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            18318
_diffrn_reflns_theta_max         23.27
_diffrn_reflns_theta_min         1.58
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    2.225
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.698954
_exptl_absorpt_correction_type   SADABS
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            BLACK
_exptl_crystal_density_diffrn    2.167
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             2552
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.36
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.171
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     542
_refine_ls_number_reflns         5898
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.171
_refine_ls_R_factor_all          0.0287
_refine_ls_R_factor_gt           0.0253
_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)+(0.0200P)²+8.4760P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0572
_refine_ls_wR_factor_ref         0.0606
_reflns_number_gt                5616
_reflns_number_total             5898
_reflns_threshold_expression     >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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)2(1)2(1)
_cod_database_code               4060092
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -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
_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 0.44962(4) -0.02841(3) -0.00300(3) 0.02921(12) Uani 1 1 d . . .
Ru2 Ru 0.37477(4) -0.01529(3) 0.13372(3) 0.03014(12) Uani 1 1 d . . .
Ru3 Ru 0.28838(4) -0.12061(3) 0.04767(3) 0.03694(13) Uani 1 1 d . . .
Ru4 Ru 0.47229(4) 0.12455(3) 0.01230(3) 0.02905(12) Uani 1 1 d . . .
Ru5 Ru 0.33581(4) 0.13182(3) 0.13186(3) 0.03050(12) Uani 1 1 d . . .
Ru6 Ru 0.52259(4) 0.05905(3) -0.11781(3) 0.03779(14) Uani 1 1 d . . .
N1 N 0.3303(4) 0.0492(3) 0.0412(3) 0.0275(11) Uani 1 1 d . . .
N2 N 0.1843(4) -0.0284(3) 0.0072(3) 0.0379(13) Uani 1 1 d . . .
C101 C 0.3701(6) -0.0655(4) -0.0820(4) 0.0483(18) Uani 1 1 d . . .
O101 O 0.3267(4) -0.0857(3) -0.1350(3) 0.0653(15) Uani 1 1 d . . .
C102 C 0.5542(6) -0.1003(4) -0.0221(4) 0.0465(18) Uani 1 1 d . . .
O102 O 0.6174(5) -0.1449(3) -0.0370(3) 0.0722(17) Uani 1 1 d . . .
C201 C 0.2370(6) -0.0176(4) 0.1769(4) 0.0455(17) Uani 1 1 d . . .
O201 O 0.1518(4) -0.0171(3) 0.2014(3) 0.0641(16) Uani 1 1 d . . .
C202 C 0.4260(6) -0.0740(4) 0.2106(4) 0.0443(17) Uani 1 1 d . . .
O202 O 0.4546(5) -0.1093(3) 0.2580(3) 0.0682(16) Uani 1 1 d . . .
C302 C 0.1864(6) -0.1611(4) 0.1126(5) 0.054(2) Uani 1 1 d . . .
O302 O 0.1257(5) -0.1851(4) 0.1532(4) 0.080(2) Uani 1 1 d . . .
C301 C 0.2559(7) -0.1946(5) -0.0257(5) 0.061(2) Uani 1 1 d . . .
O301 O 0.2457(7) -0.2414(4) -0.0662(4) 0.096(2) Uani 1 1 d . . .
C303 C 0.4033(6) -0.1780(4) 0.0858(5) 0.051(2) Uani 1 1 d . . .
O303 O 0.4693(5) -0.2167(3) 0.1056(3) 0.0674(16) Uani 1 1 d . . .
C401 C 0.4100(6) 0.2004(4) -0.0426(4) 0.0443(18) Uani 1 1 d . . .
O401 O 0.3785(5) 0.2497(3) -0.0767(3) 0.0705(17) Uani 1 1 d . . .
C402 C 0.5952(5) 0.1794(4) 0.0039(4) 0.0391(16) Uani 1 1 d . . .
O402 O 0.6722(4) 0.2168(3) -0.0052(3) 0.0636(15) Uani 1 1 d . . .
C501 C 0.1788(6) 0.1452(4) 0.1390(4) 0.0472(18) Uani 1 1 d . . .
O501 O 0.0879(4) 0.1524(3) 0.1425(4) 0.0717(18) Uani 1 1 d . . .
C502 C 0.3478(6) 0.1554(4) 0.2315(4) 0.0493(19) Uani 1 1 d . . .
O502 O 0.3573(5) 0.1692(4) 0.2913(3) 0.084(2) Uani 1 1 d . . .
C503 C 0.3590(5) 0.2324(4) 0.1086(4) 0.0405(17) Uani 1 1 d . . .
O503 O 0.3690(4) 0.2961(3) 0.1036(3) 0.0638(16) Uani 1 1 d . . .
C601 C 0.3747(7) 0.0835(4) -0.1465(4) 0.054(2) Uani 1 1 d . . .
O601 O 0.2905(5) 0.0984(4) -0.1664(3) 0.084(2) Uani 1 1 d . . .
C602 C 0.5413(6) -0.0174(4) -0.1908(4) 0.0435(17) Uani 1 1 d . . .
O602 O 0.5512(5) -0.0658(3) -0.2293(3) 0.0647(15) Uani 1 1 d . . .
C603 C 0.5783(7) 0.1385(5) -0.1754(5) 0.062(2) Uani 1 1 d . . .
O603 O 0.6135(7) 0.1867(4) -0.2079(4) 0.103(3) Uani 1 1 d . . .
C604 C 0.6626(6) 0.0373(5) -0.0759(4) 0.053(2) Uani 1 1 d . . .
O604 O 0.7492(4) 0.0270(4) -0.0589(3) 0.082(2) Uani 1 1 d . . .
C7 C 0.5346(5) 0.0251(3) 0.0872(3) 0.0286(13) Uani 1 1 d . . .
C8 C 0.4959(5) 0.0846(3) 0.1325(3) 0.0312(14) Uani 1 1 d . . .
C1 C 0.2280(4) 0.0408(3) 0.0081(3) 0.0329(14) Uani 1 1 d . . .
C2 C 0.1752(5) 0.1013(4) -0.0228(4) 0.0402(17) Uani 1 1 d . . .
H2 H 0.2078 0.1480 -0.0221 0.048 Uiso 1 1 calc R . .
C3 C 0.0760(6) 0.0930(5) -0.0542(5) 0.061(2) Uani 1 1 d . . .
H3 H 0.0404 0.1330 -0.0755 0.073 Uiso 1 1 calc R . .
C4 C 0.0307(6) 0.0227(5) -0.0530(5) 0.060(2) Uani 1 1 d . . .
H4 H -0.0371 0.0153 -0.0735 0.071 Uiso 1 1 calc R . .
C5 C 0.0836(5) -0.0364(4) -0.0222(4) 0.0477(19) Uani 1 1 d . . .
C6 C 0.0295(7) -0.1115(4) -0.0243(5) 0.069(2) Uani 1 1 d . . .
H6C H -0.0452 -0.1056 -0.0375 0.104 Uiso 1 1 calc R . .
H6B H 0.0340 -0.1344 0.0225 0.104 Uiso 1 1 calc R . .
H6A H 0.0651 -0.1425 -0.0593 0.104 Uiso 1 1 calc R . .
C9 C 0.6488(5) -0.0011(4) 0.1027(3) 0.0338(15) Uani 1 1 d . . .
C10 C 0.6700(6) -0.0734(4) 0.1250(4) 0.0469(18) Uani 1 1 d . . .
H10 H 0.6128 -0.1069 0.1275 0.056 Uiso 1 1 calc R . .
C11 C 0.7720(7) -0.0979(5) 0.1437(5) 0.064(2) Uani 1 1 d . . .
H11 H 0.7826 -0.1462 0.1604 0.077 Uiso 1 1 calc R . .
C12 C 0.8580(6) -0.0494(6) 0.1373(5) 0.069(3) Uani 1 1 d . . .
H12 H 0.9278 -0.0655 0.1480 0.082 Uiso 1 1 calc R . .
C13 C 0.8411(6) 0.0221(5) 0.1153(5) 0.058(2) Uani 1 1 d . . .
H13 H 0.8992 0.0548 0.1123 0.069 Uiso 1 1 calc R . .
C14 C 0.7376(5) 0.0467(4) 0.0972(4) 0.0435(17) Uani 1 1 d . . .
H14 H 0.7276 0.0954 0.0813 0.052 Uiso 1 1 calc R . .
C15 C 0.5678(5) 0.1160(4) 0.1910(3) 0.0343(15) Uani 1 1 d . . .
C20 C 0.5967(5) 0.0718(4) 0.2498(4) 0.0428(17) Uani 1 1 d . . .
H20 H 0.5697 0.0237 0.2537 0.051 Uiso 1 1 calc R . .
C19 C 0.6663(7) 0.0998(5) 0.3028(4) 0.055(2) Uani 1 1 d . . .
H19 H 0.6835 0.0705 0.3427 0.066 Uiso 1 1 calc R . .
C18 C 0.7096(6) 0.1702(4) 0.2965(4) 0.056(2) Uani 1 1 d . . .
H18 H 0.7585 0.1880 0.3307 0.067 Uiso 1 1 calc R . .
C17 C 0.6790(6) 0.2139(4) 0.2385(5) 0.056(2) Uani 1 1 d . . .
H17 H 0.7064 0.2620 0.2345 0.068 Uiso 1 1 calc R . .
C16 C 0.6089(6) 0.1878(4) 0.1866(4) 0.0424(17) Uani 1 1 d . . .
H16 H 0.5890 0.2184 0.1483 0.051 Uiso 1 1 calc R . .
