#------------------------------------------------------------------------------
#$Date: 2022-09-15 01:26:15 +0300 (Thu, 15 Sep 2022) $
#$Revision: 277847 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/00/4060095.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_4060095
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_absolute_configuration ad
_chemical_formula_moiety         'C33 H16 N2 O13 Ru5'
_chemical_formula_sum            'C33 H16 N2 O13 Ru5'
_chemical_formula_weight         1153.83
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_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                   11.1372(2)
_cell_length_b                   16.4202(3)
_cell_length_c                   19.2955(3)
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_cell_volume                     3528.67(11)
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_av_sigmaI/netI    0.0227
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9809
_diffrn_reflns_theta_max         70.07
_diffrn_reflns_theta_min         3.53
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    17.545
_exptl_absorpt_correction_T_max  0.175
_exptl_absorpt_correction_T_min  0.167
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements
 Sortav (Blessing 1995)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.172
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             2208
_exptl_crystal_size_max          0.125
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.483(16)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.188
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     479
_refine_ls_number_reflns         3719
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.188
_refine_ls_R_factor_all          0.0255
_refine_ls_R_factor_gt           0.0251
_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)+(0.0335P)²+7.1205P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0664
_refine_ls_wR_factor_ref         0.0665
_reflns_number_gt                3684
_reflns_number_total             3719
_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_database_code               4060095
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, 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
C1 C -0.0266(6) 0.9808(4) 1.0794(3) 0.0203(13) Uani 1 1 d . . .
C2 C -0.0937(7) 0.9643(5) 1.1378(4) 0.0342(17) Uani 1 1 d . . .
H2 H -0.1771 0.9646 1.1363 0.041 Uiso 1 1 calc R . .
C3 C -0.0330(10) 0.9470(6) 1.1991(4) 0.049(2) Uani 1 1 d . . .
H3 H -0.0753 0.9368 1.2398 0.059 Uiso 1 1 calc R . .
C4 C 0.0901(9) 0.9453(7) 1.1987(4) 0.050(2) Uani 1 1 d . . .
H4 H 0.1312 0.9302 1.2387 0.060 Uiso 1 1 calc R . .
C5 C 0.1533(7) 0.9653(5) 1.1408(4) 0.0334(17) Uani 1 1 d . . .
C6 C 0.2861(8) 0.9636(6) 1.1416(5) 0.050(2) Uani 1 1 d . . .
H6A H 0.3131 0.9217 1.1726 0.076 Uiso 1 1 calc R . .
H6B H 0.3161 1.0154 1.1569 0.076 Uiso 1 1 calc R . .
H6C H 0.3154 0.9526 1.0957 0.076 Uiso 1 1 calc R . .
C7 C -0.1930(6) 0.9638(4) 0.8905(3) 0.0192(13) Uani 1 1 d . . .
C8 C -0.1426(6) 1.0428(4) 0.8874(3) 0.0202(13) Uani 1 1 d . . .
C9 C -0.2631(8) 0.9267(4) 0.8315(4) 0.0286(17) Uani 1 1 d . . .
C10 C -0.2062(8) 0.8942(6) 0.7738(4) 0.042(2) Uani 1 1 d . . .
H10 H -0.1244 0.9032 0.7676 0.051 Uiso 1 1 calc R . .
C11 C -0.2686(11) 0.8487(7) 0.7254(4) 0.058(3) Uani 1 1 d . . .
H11 H -0.2275 0.8251 0.6885 0.070 Uiso 1 1 calc R . .
C12 C -0.3920(11) 0.8378(7) 0.7311(5) 0.060(3) Uani 1 1 d . . .
H12 H -0.4347 0.8085 0.6981 0.072 Uiso 1 1 calc R . .
C13 C -0.4489(10) 0.8721(7) 0.7877(5) 0.059(3) Uani 1 1 d . . .
H13 H -0.5315 0.8658 0.7921 0.071 Uiso 1 1 calc R . .
C14 C -0.3880(8) 0.9148(6) 0.8372(5) 0.043(2) Uani 1 1 d . . .
H14 H -0.4292 0.9362 0.8750 0.051 Uiso 1 1 calc R . .
C15 C -0.1610(6) 1.0951(4) 0.8232(3) 0.0246(15) Uani 1 1 d . . .
C16 C -0.2438(8) 1.1590(5) 0.8234(4) 0.0391(19) Uani 1 1 d . . .
H16 H -0.2934 1.1673 0.8615 0.047 Uiso 1 1 calc R . .
C17 C -0.2513(10) 1.2103(6) 0.7660(5) 0.054(3) Uani 1 1 d . . .
H17 H -0.3076 1.2521 0.7660 0.065 Uiso 1 1 calc R . .
C18 C -0.1789(10) 1.2009(6) 0.7103(4) 0.049(2) Uani 1 1 d . . .
H18 H -0.1845 1.2365 0.6730 0.059 Uiso 1 1 calc R . .
C19 C -0.0993(10) 1.1400(6) 0.7095(4) 0.052(3) Uani 1 1 d . . .
H19 H -0.0500 1.1331 0.6710 0.062 Uiso 1 1 calc R . .
C20 C -0.0889(9) 1.0859(5) 0.7661(4) 0.043(2) Uani 1 1 d . . .
H20 H -0.0329 1.0439 0.7647 0.052 Uiso 1 1 calc R . .
C101 C 0.0887(6) 0.8634(4) 0.9495(4) 0.0289(16) Uani 1 1 d . . .
C102 C 0.0902(7) 0.9401(5) 0.8365(4) 0.0338(18) Uani 1 1 d . . .
C200 C -0.2024(6) 1.1573(4) 1.0068(4) 0.0258(15) Uani 1 1 d . . .
C201 C 0.0314(6) 1.1642(4) 1.0428(3) 0.0262(15) Uani 1 1 d . . .
C202 C -0.0008(6) 1.1958(4) 0.9087(4) 0.0252(15) Uani 1 1 d . . .
C301 C 0.2999(7) 0.9618(5) 0.9681(5) 0.0401(19) Uani 1 1 d . . .
C302 C 0.2868(8) 1.1101(5) 1.0378(5) 0.045(2) Uani 1 1 d . . .
C303 C 0.2128(7) 1.0881(5) 0.9001(5) 0.0362(19) Uani 1 1 d . . .
C401 C -0.3392(6) 0.8753(4) 1.0127(4) 0.0279(15) Uani 1 1 d . . .
C402 C -0.1179(7) 0.8087(5) 1.0488(4) 0.0341(17) Uani 1 1 d . . .
C403 C -0.2028(9) 0.7891(5) 0.9202(4) 0.039(2) Uani 1 1 d . . .
C501 C -0.3518(6) 1.0411(4) 1.0696(4) 0.0286(15) Uani 1 1 d . . .
C502 C -0.4073(7) 1.0772(5) 0.9478(4) 0.0341(18) Uani 1 1 d . . .
N1 N -0.0821(5) 0.9913(3) 1.0134(3) 0.0169(10) Uani 1 1 d . . .
N2 N 0.0947(5) 0.9854(4) 1.0794(3) 0.0242(12) Uani 1 1 d . . .
O101 O 0.1411(6) 0.8081(3) 0.9675(4) 0.0573(19) Uani 1 1 d . . .
O102 O 0.1445(7) 0.9276(5) 0.7867(3) 0.068(2) Uani 1 1 d . . .
O200 O -0.2374(5) 1.2183(3) 1.0296(4) 0.0450(15) Uani 1 1 d . . .
O201 O 0.0659(6) 1.2025(4) 1.0875(3) 0.0493(16) Uani 1 1 d . . .
O202 O 0.0280(6) 1.2465(3) 0.8735(3) 0.0425(14) Uani 1 1 d . . .
O301 O 0.3696(6) 0.9177(4) 0.9503(4) 0.062(2) Uani 1 1 d . . .
O302 O 0.3507(8) 1.1514(4) 1.0663(5) 0.085(3) Uani 1 1 d . . .
O303 O 0.2371(6) 1.1180(4) 0.8487(3) 0.0573(19) Uani 1 1 d . . .
O401 O -0.4319(5) 0.8621(3) 1.0336(3) 0.0439(14) Uani 1 1 d . . .
O402 O -0.0782(7) 0.7664(4) 1.0884(4) 0.0593(19) Uani 1 1 d . . .
O403 O -0.2181(10) 0.7344(4) 0.8868(4) 0.079(3) Uani 1 1 d . . .
O501 O -0.4118(6) 1.0427(4) 1.1176(3) 0.0525(16) Uani 1 1 d . . .
O502 O -0.4966(5) 1.0986(5) 0.9230(4) 0.063(2) Uani 1 1 d . . .
Ru1 Ru 0.00866(4) 0.95677(3) 0.91948(2) 0.01702(12) Uani 1 1 d . . .
Ru2 Ru -0.04302(4) 1.10748(3) 0.96774(2) 0.01604(11) Uani 1 1 d . . .
Ru3 Ru 0.17974(4) 1.04049(3) 0.98651(3) 0.02168(12) Uani 1 1 d . . .
Ru4 Ru -0.18020(4) 0.88199(3) 0.97756(3) 0.01934(12) Uani 1 1 d . . .
Ru5 Ru -0.26429(4) 1.04243(3) 0.98638(3) 0.01955(12) Uani 1 1 d . . .
