#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/14/2001436.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# 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_2001436
loop_
_publ_author_name
'Rheingold, A. L.'
_publ_section_title
;
 A new polymorph of tetraruthenium tridecacarbonyl dihydride
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1458
_journal_page_last               1461
_journal_paper_doi               10.1107/S0108270193000101
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C13 H2 O13 Ru4'
_chemical_formula_weight         770.5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           'IntTabIV pp. 99, 149'
_cell_angle_alpha                90
_cell_angle_beta                 91.01(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   23.125(7)
_cell_length_b                   9.131(2)
_cell_length_c                   19.360(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      12
_cell_volume                     4087.3(19)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       'Wyckoff ω'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.056
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7780
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_count 197
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.962
_exptl_absorpt_correction_T_max  0.206
_exptl_absorpt_correction_T_min  0.130
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    2.504
_exptl_crystal_description       cube
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.36
_refine_diff_density_max         1.89
_refine_diff_density_min         -1.06
_refine_ls_goodness_of_fit_obs   1.44
_refine_ls_number_parameters     541
_refine_ls_number_reflns         4937
_refine_ls_R_factor_obs          0.056
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = [σ²(Fₒ)+0.0007Fₒ²]⁻¹'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0635
_reflns_number_observed          4937
_reflns_number_total             7042
_reflns_observed_criterion       F~o~>4.0\s(F~o~)
_cod_data_source_file            st1022.cif
_cod_data_source_block           st1022_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '[\s^2^(F~o~)+0.0007F~o~^2^]^-1^'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
[\s^2^(F~o~)+0.0007F~o~^2^]^-1^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4087.(2)
_cod_database_code               2001436
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ru(1) .44300(10) .27520(10) .42110(10) .0400(10)
Ru(2) .36680(10) .51540(10) .37570(10) .0410(10)
Ru(3) .32450(10) .23750(10) .40700(10) .0440(10)
Ru(4) .38500(10) .27730(10) .28550(10) .0440(10)
O(1) .4594(5) -.0551(9) .4316(6) .081(4)
O(2) .4354(6) .3044(13) .5748(5) .108(6)
O(3) .5712(5) .3453(14) .4177(7) .107(6)
O(4) .2545(5) .5937(13) .3040(6) .096(5)
O(5) .3538(5) .7706(9) .4762(5) .078(4)
O(6) .4416(6) .7092(11) .2880(7) .104(5)
O(7) .2986(5) .4618(10) .5179(5) .081(4)
O(8) .1974(5) .2335(13) .3632(9) .127(7)
O(9) .3180(6) .0573(12) .5378(6) .115(6)
O(10) .3390(4) -.0547(8) .3312(5) .074(4)
O(11) .2730(5) .3171(13) .2025(7) .114(6)
O(12) .4270(7) .0068(12) .2101(6) .132(7)
O(13) .4499(6) .4697(12) .1849(6) .108(6)
C(1) .4533(5) .0700(14) .4286(6) .046(4)
C(2) .4392(7) .2928(14) .5178(6) .065(5)
C(3) .5240(6) .3207(16) .4182(8) .068(5)
C(4) .2966(7) .5637(14) .3295(7) .063(5)
C(5) .3595(6) .6754(12) .4407(6) .053(4)
C(6) .4144(6) .6312(12) .3194(8) .060(5)
C(7) .3146(6) .4095(12) .4683(7) .056(5)
C(8) .2451(7) .2365(14) .3807(9) .073(6)
C(9) .3193(6) .1224(13) .4876(8) .068(5)
C(10) .3400(6) .0668(14) .3521(7) .063(5)
C(11) .3150(7) .3001(14) .2323(8) .076(6)
C(12) .4114(7) .1072(16) .2359(8) .078(6)
C(13) .4255(7) .4029(15) .2241(7) .066(5)
Ru(1') .11470(10) .74710(10) .22610(10) .0350(10)
Ru(2') .19000(10) .69050(10) .10800(10) .0380(10)
Ru(3') .12780(10) .94920(10) .12030(10) .0440(10)
Ru(4') .06930(10) .68750(10) .08680(10) .0400(10)
O(1') .0120(5) .9147(14) .2812(6) .101(5)
O(2') .1977(5) .9109(10) .3222(5) .087(4)
O(3') .1080(5) .4836(10) .3239(6) .083(4)
O(4') .2161(5) .7632(12) -.0408(5) .083(4)
O(5') .3156(4) .6769(13) .1570(6) .086(5)
O(6') .1926(4) .3642(10) .0796(6) .081(4)
O(7') .2526(4) .9924(9) .1688(6) .075(4)
O(8') .1518(5) 1.1023(12) -.0158(6) .096(5)
O(9') .1125(7) 1.2110(12) .2130(6) .119(6)
O(10') -.0006(5) 1.0045(11) .0890(8) .109(6)
O(11') .0796(5) .7256(12) -.0673(5) .079(4)
O(12') -.0613(4) .6837(14) .0925(6) .099(5)
O(13') .0629(5) .3559(10) .0723(6) .081(4)
C(1') .0500(6) .8497(15) .2599(7) .064(5)
C(2') .1672(5) .8495(12) .2859(6) .048(4)
C(3') .1091(5) .5776(13) .2873(7) .052(4)
C(4') .2057(6) .7362(14) .0144(7) .055(5)
C(5') .2691(5) .6859(13) .1364(7) .052(4)
C(6') .1903(5) .4895(14) .0906(7) .057(5)
C(7') .2101(6) .9453(12) .1470(7) .056(5)
C(8') .1427(7) 1.0455(12) .0353(7) .061(5)
C(9') .1177(7) 1.1150(13) .1770(7) .075(6)
C(10') .0452(7) .9515(15) .0997(7) .071(6)
C(11') .0753(6) .7125(13) -.0105(7) .054(5)
C(12') -.0127(5) .6892(16) .0901(7) .062(5)
C(13') .0687(5) .4831(13) .0773(7) .052(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
Ru Ru Ru 60(4) yes
Ru C O 177(2) yes
Ru(2) Ru(1) C(1) 146.6(3) yes
Ru(3) Ru(1) C(1) 90.4(4) yes
Ru(4) Ru(1) C(1) 97.5(3) yes
Ru(2) Ru(1) C(2) 101.3(4) yes
Ru(3) Ru(1) C(2) 92.6(5) yes
Ru(4) Ru(1) C(2) 149.6(5) yes
C(1) Ru(1) C(2) 90.9(5) yes
Ru(2) Ru(1) C(3) 114.2(4) yes
Ru(3) Ru(1) C(3) 170.9(4) yes
Ru(4) Ru(1) C(3) 113.9(4) yes
C(1) Ru(1) C(3) 95.5(6) yes
C(2) Ru(1) C(3) 94.2(7) yes
Ru(1) Ru(2) C(4) 145.1(4) yes
Ru(3) Ru(2) C(4) 90.7(4) yes
Ru(4) Ru(2) C(4) 91.3(4) yes
Ru(1) Ru(2) C(5) 115.3(4) yes
Ru(3) Ru(2) C(5) 120.7(4) yes
Ru(4) Ru(2) C(5) 176.0(4) yes
C(4) Ru(2) C(5) 92.7(6) yes
Ru(1) Ru(2) C(6) 103.8(4) yes
Ru(3) Ru(2) C(6) 147.7(4) yes
Ru(4) Ru(2) C(6) 88.8(4) yes
C(4) Ru(2) C(6) 95.7(6) yes
C(5) Ru(2) C(6) 90.6(5) yes
Ru(1) Ru(2) C(7) 77.4(3) yes
Ru(3) Ru(2) C(7) 44.2(3) yes
Ru(4) Ru(2) C(7) 103.6(3) yes
C(4) Ru(2) C(7) 90.5(5) yes
C(5) Ru(2) C(7) 76.5(5) yes
C(6) Ru(2) C(7) 166.0(5) yes
Ru(1) Ru(3) C(7) 88.1(4) yes
Ru(2) Ru(3) C(7) 56.9(4) yes
Ru(4) Ru(3) C(7) 117.8(4) yes
Ru(1) Ru(3) C(8) 168.0(5) yes
Ru(2) Ru(3) C(8) 106.8(4) yes
Ru(4) Ru(3) C(8) 105.8(5) yes
C(7) Ru(3) C(8) 92.5(6) yes
Ru(1) Ru(3) C(9) 93.7(4) yes
Ru(2) Ru(3) C(9) 135.5(4) yes
Ru(4) Ru(3) C(9) 144.3(4) yes
C(7) Ru(3) C(9) 86.4(5) yes
C(8) Ru(3) C(9) 98.3(6) yes
Ru(1) Ru(3) C(10) 87.8(4) yes
Ru(2) Ru(3) C(10) 123.2(4) yes
Ru(4) Ru(3) C(10) 62.5(4) yes
C(7) Ru(3) C(10) 175.0(6) yes
C(8) Ru(3) C(10) 92.1(6) yes
C(9) Ru(3) C(10) 91.2(6) yes
Ru(1) Ru(4) C(10) 74.1(3) yes
Ru(2) Ru(4) C(10) 101.6(3) yes
Ru(3) Ru(4) C(10) 42.0(3) yes
Ru(1) Ru(4) C(11) 148.5(5) yes
Ru(2) Ru(4) C(11) 96.6(4) yes
Ru(3) Ru(4) C(11) 92.1(5) yes
C(10) Ru(4) C(11) 90.3(5) yes
Ru(1) Ru(4) C(12) 107.2(5) yes
Ru(2) Ru(4) C(12) 168.0(5) yes
Ru(3) Ru(4) C(12) 118.9(4) yes
C(10) Ru(4) C(12) 77.3(5) yes
C(11) Ru(4) C(12) 95.3(6) yes
Ru(1) Ru(4) C(13) 109.9(4) yes
Ru(2) Ru(4) C(13) 90.2(4) yes
Ru(3) Ru(4) C(13) 149.8(4) yes
C(10) Ru(4) C(13) 167.9(5) yes
C(11) Ru(4) C(13) 91.1(6) yes
C(12) Ru(4) C(13) 90.6(6) yes
Ru(2) C(7) Ru(3) 78.9(5) yes
Ru(2) C(7) O(7) 129.8(9) yes
Ru(3) C(7) O(7) 151.4(10) yes
Ru(3) C(10) Ru(4) 75.5(4) yes
Ru(3) C(10) O(10) 161.4(12) yes
Ru(4) C(10) O(10) 122.7(10) yes
Ru Ru Ru(av.) 60(4) yes
Ru C O(term.)(av.) 176(4) yes
Ru(2') Ru(1') C(1') 146.9(4) yes
Ru(3') Ru(1') C(1') 91.4(4) yes
Ru(4') Ru(1') C(1') 97.9(4) yes
Ru(2') Ru(1') C(2') 100.3(4) yes
Ru(3') Ru(1') C(2') 92.6(4) yes
Ru(4') Ru(1') C(2') 149.8(4) yes
C(1') Ru(1') C(2') 92.6(6) yes
Ru(2') Ru(1') C(3') 112.2(4) yes
Ru(3') Ru(1') C(3') 169.2(4) yes
Ru(4') Ru(1') C(3') 112.6(4) yes
C(1') Ru(1') C(3') 97.0(5) yes
C(2') Ru(1') C(3') 93.9(5) yes
Ru(1') Ru(2') C(4') 145.9(4) yes
Ru(3') Ru(2') C(4') 90.2(4) yes
Ru(4') Ru(2') C(4') 94.0(4) yes
Ru(1') Ru(2') C(5') 111.0(4) yes
Ru(3') Ru(2') C(5') 119.4(4) yes
Ru(4') Ru(2') C(5') 171.4(4) yes
C(4') Ru(2') C(5') 94.6(6) yes
Ru(1') Ru(2') C(6') 108.5(4) yes
Ru(3') Ru(2') C(6') 148.9(4) yes
Ru(4') Ru(2') C(6') 88.4(4) yes
C(4') Ru(2') C(6') 92.4(6) yes
C(5') Ru(2') C(6') 91.3(5) yes
Ru(1') Ru(2') C(7') 73.1(3) yes
Ru(3') Ru(2') C(7') 43.4(3) yes
Ru(4') Ru(2') C(7') 103.5(3) yes
C(4') Ru(2') C(7') 92.6(5) yes
C(5') Ru(2') C(7') 76.0(5) yes
C(6') Ru(2') C(7') 166.7(5) yes
Ru(1') Ru(3') C(7') 84.9(4) yes
Ru(2') Ru(3') C(7') 60.4(3) yes
Ru(4') Ru(3') C(7') 120.3(3) yes
Ru(1') Ru(3') C(8') 165.6(4) yes
Ru(2') Ru(3') C(8') 102.5(4) yes
Ru(4') Ru(3') C(8') 106.6(4) yes
C(7') Ru(3') C(8') 92.7(6) yes
Ru(1') Ru(3') C(9') 95.0(4) yes
Ru(2') Ru(3') C(9') 143.3(5) yes
Ru(4') Ru(3') C(9') 138.7(5) yes
C(7') Ru(3') C(9') 89.5(6) yes
C(8') Ru(3') C(9') 99.1(5) yes
Ru(1') Ru(3') C(10') 92.2(4) yes
Ru(2') Ru(3') C(10') 119.9(4) yes
Ru(4') Ru(3') C(10') 59.7(4) yes
C(7') Ru(3') C(10') 176.6(6) yes
C(8') Ru(3') C(10') 90.5(6) yes
C(9') Ru(3') C(10') 88.9(7) yes
Ru(1') Ru(4') C(10') 78.8(3) yes
Ru(2') Ru(4') C(10') 101.5(4) yes
Ru(3') Ru(4') C(10') 42.5(4) yes
Ru(1') Ru(4') C(11') 149.0(4) yes
Ru(2') Ru(4') C(11') 93.1(4) yes
Ru(3') Ru(4') C(11') 94.8(4) yes
C(10') Ru(4') C(11') 90.2(5) yes
Ru(1') Ru(4') C(12') 108.0(4) yes
Ru(2') Ru(4') C(12') 169.6(4) yes
Ru(3') Ru(4') C(12') 117.5(4) yes
C(10') Ru(4') C(12') 76.3(6) yes
C(11') Ru(4') C(12') 97.1(6) yes
Ru(1') Ru(4') C(13') 106.1(4) yes
Ru(2') Ru(4') C(13') 91.7(4) yes
Ru(3') Ru(4') C(13') 150.4(4) yes
C(10') Ru(4') C(13') 166.7(5) yes
C(11') Ru(4') C(13') 91.3(5) yes
C(12') Ru(4') C(13') 90.4(6) yes
Ru(2') C(7') Ru(3') 76.2(4) yes
Ru(2') C(7') O(7') 128.2(9) yes
Ru(3') C(7') O(7') 155.6(10) yes
Ru(3') C(10') Ru(4') 77.9(5) yes
Ru(3') C(10') O(10') 156.4(12) yes
Ru(4') C(10') O(10') 125.6(11) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Ru(1) Ru(2) 2.9380(10) yes
Ru(1) Ru(3) 2.772(2) yes
Ru(1) Ru(4) 2.928(2) yes
Ru(1) C(1) 1.894(13) yes
Ru(1) C(2) 1.881(13) yes
Ru(1) C(3) 1.919(14) yes
Ru(2) Ru(3) 2.7900(10) yes
Ru(2) Ru(4) 2.8250(10) yes
Ru(2) C(4) 1.893(15) yes
Ru(2) C(5) 1.937(12) yes
Ru(2) C(6) 1.887(13) yes
Ru(2) C(7) 2.383(13) yes
Ru(3) Ru(4) 2.782(2) yes
Ru(3) C(7) 1.983(12) yes
Ru(3) C(8) 1.896(15) yes
Ru(3) C(9) 1.888(14) yes
Ru(3) C(10) 1.924(14) yes
Ru(4) C(10) 2.548(14) yes
Ru(4) C(11) 1.914(16) yes
Ru(4) C(12) 1.931(15) yes
Ru(4) C(13) 1.909(14) yes
O(1) C(1) 1.152(15) yes
O(2) C(2) 1.115(17) yes
O(3) C(3) 1.115(18) yes
O(4) C(4) 1.118(18) yes
O(5) C(5) 1.118(15) yes
O(6) C(6) 1.134(17) yes
O(7) C(7) 1.141(17) yes
O(8) C(8) 1.147(19) yes
O(9) C(9) 1.139(18) yes
O(10) C(10) 1.181(16) yes
O(11) C(11) 1.13(2) yes
O(12) C(12) 1.108(19) yes
O(13) C(13) 1.132(19) yes
Ru(1') Ru(2') 2.9440(10) yes
Ru(1') Ru(3') 2.7780(10) yes
Ru(1') Ru(4') 2.9280(10) yes
Ru(1') C(1') 1.892(14) yes
Ru(1') C(2') 1.907(12) yes
Ru(1') C(3') 1.955(12) yes
Ru(2') Ru(3') 2.7780(10) yes
Ru(2') Ru(4') 2.8140(10) yes
Ru(2') C(4') 1.900(13) yes
Ru(2') C(5') 1.903(12) yes
Ru(2') C(6') 1.865(13) yes
Ru(2') C(7') 2.488(14) yes
Ru(3') Ru(4') 2.8170(10) yes
Ru(3') C(7') 1.964(14) yes
Ru(3') C(8') 1.902(13) yes
Ru(3') C(9') 1.887(13) yes
Ru(3') C(10') 1.945(16) yes
Ru(4') C(10') 2.488(14) yes
Ru(4') C(11') 1.905(13) yes
Ru(4') C(12') 1.898(13) yes
Ru(4') C(13') 1.875(12) yes
O(1') C(1') 1.143(18) yes
O(2') C(2') 1.135(16) yes
O(3') C(3') 1.114(16) yes
O(4') C(4') 1.128(16) yes
O(5') C(5') 1.144(16) yes
O(6') C(6') 1.165(16) yes
O(7') C(7') 1.146(17) yes
O(8') C(8') 1.141(17) yes
O(9') C(9') 1.126(17) yes
O(10') C(10') 1.179(19) yes
O(11') C(11') 1.113(16) yes
O(12') C(12') 1.126(16) yes
O(13') C(13') 1.173(15) yes
