#------------------------------------------------------------------------------
#$Date: 2017-09-09 22:39:32 +0300 (Sat, 09 Sep 2017) $
#$Revision: 200397 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/08/1100850.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_1100850
loop_
_publ_author_name
'Ghosh, Sundargopal'
'Fehlner, Thomas P.'
'Beatty, Alicia M.'
'Noll, Bruce C.'
_publ_section_title
;
 Insertion of B-X (X = Cl, SMe₂) Moieties into Ruthenaborane Frameworks:
 Synthesis and Characterization of (η⁵-C₅Me₅Ru)₂(μ-H)B₄HₘClₙ,
 (m, n = 4, 3; 5, 2; 7, 2),
 closo-1-(SMe₂)-2,3-(η⁵-C₅Me₅Ru)₂(μ₃-H)B₅HCl₃, and
 closo-2,3-(η⁵-C₅Me₅Ru)₂B₆H₃Cl₃
;
_journal_coden_ASTM              ORGND7
_journal_issue                   10
_journal_name_full               Organometallics
_journal_page_first              2473
_journal_page_last               2480
_journal_paper_doi               10.1021/om050083y
_journal_volume                  24
_journal_year                    2005
_chemical_formula_sum            'C24.5 H43.84 B5 Cl3 Ru2 S'
_chemical_formula_weight         733.03
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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            8
_cell_length_a                   22.027(3)
_cell_length_b                   12.4145(14)
_cell_length_c                   23.813(3)
_cell_measurement_reflns_used    8306
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      2.47
_cell_volume                     6511.5(13)
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω 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  0.0310
_diffrn_reflns_av_sigmaI/netI    0.0176
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            66921
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         1.85
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    1.252
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8722
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2967
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         8094
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.163
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0348
_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)+(0.0524P)²+14.9294P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1026
_refine_ls_wR_factor_ref         0.1041
_reflns_number_gt                7540
_reflns_number_total             8094
_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      Pbca
_cod_original_formula_sum        'C24.50 H43.84 B5 Cl3 Ru2 S'
_cod_database_code               1100850
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'
'-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 -0.045507(10) 0.295288(17) 0.108988(9) 0.01298(7) Uani 1 1 d . . .
S1 S -0.10678(4) 0.32457(6) 0.26012(3) 0.01903(15) Uani 1 1 d . . .
Cl1 Cl 0.06797(3) 0.25099(6) 0.21487(3) 0.02425(16) Uani 1 1 d . . .
C1 C 0.02806(14) 0.3419(2) 0.05003(13) 0.0189(6) Uani 1 1 d . . .
B1 B -0.00337(15) 0.2201(3) 0.18004(14) 0.0161(6) Uani 1 1 d . . .
C1S C -0.2607(4) 0.3135(14) 0.3794(4) 0.074(4) Uani 0.50 1 d P . .
Ru2 Ru -0.124200(10) 0.129405(17) 0.140341(9) 0.01274(7) Uani 1 1 d . . .
C2 C 0.01791(14) 0.4282(2) 0.08866(13) 0.0191(6) Uani 1 1 d . . .
Cl2 Cl -0.19192(3) 0.38686(6) 0.14630(3) 0.02000(15) Uani 1 1 d . . .
B2 B -0.07885(14) 0.2509(3) 0.19446(13) 0.0149(6) Uani 1 1 d . . .
C2S C -0.2204(4) 0.4195(12) 0.3728(3) 0.063(4) Uani 0.50 1 d P . .
Cl3 Cl 0.02558(3) 0.02633(6) 0.09640(3) 0.02152(15) Uani 1 1 d . . .
B3 B -0.05202(15) 0.1196(3) 0.19983(14) 0.0167(6) Uani 1 1 d . . .
H1 H -0.0392 0.0415 0.2418 0.020 Uiso 1 1 d R . .
C3 C -0.04291(14) 0.4671(2) 0.07972(13) 0.0189(6) Uani 1 1 d . . .
C3S C -0.2558(4) 0.5177(14) 0.3839(3) 0.075(5) Uani 0.50 1 d P . .
C4 C -0.06990(14) 0.4040(2) 0.03624(13) 0.0200(6) Uani 1 1 d . . .
B4 B -0.13178(15) 0.2921(3) 0.13966(14) 0.0162(6) Uani 1 1 d . . .
C4S C -0.2251(5) 0.6161(12) 0.3744(4) 0.066(3) Uani 0.50 1 d P . .
B5 B -0.02325(15) 0.1228(3) 0.13247(14) 0.0161(6) Uani 1 1 d . . .
H2 H -0.0576 0.1817 0.0965 0.019 Uiso 1 1 d R . .
C5 C -0.02641(14) 0.3253(2) 0.01838(12) 0.0189(6) Uani 1 1 d . . .
C5S C -0.2685(6) 0.7109(13) 0.3782(4) 0.069(4) Uani 0.50 1 d P . .
C6 C 0.08609(15) 0.2798(3) 0.04342(15) 0.0267(7) Uani 1 1 d . . .
H6A H 0.1117 0.3149 0.0152 0.032 Uiso 1 1 calc R . .
H6B H 0.0769 0.2062 0.0313 0.032 Uiso 1 1 calc R . .
H6C H 0.1076 0.2778 0.0794 0.032 Uiso 1 1 calc R . .
C7 C 0.06415(16) 0.4781(3) 0.12716(14) 0.0250(6) Uani 1 1 d . . .
H7A H 0.0860 0.5351 0.1071 0.030 Uiso 1 1 calc R . .
H7B H 0.0930 0.4228 0.1395 0.030 Uiso 1 1 calc R . .
H7C H 0.0436 0.5087 0.1600 0.030 Uiso 1 1 calc R . .
C8 C -0.07057(16) 0.5649(2) 0.10610(15) 0.0255(7) Uani 1 1 d . . .
H8A H -0.0612 0.6284 0.0832 0.031 Uiso 1 1 calc R . .
H8B H -0.0540 0.5746 0.1439 0.031 Uiso 1 1 calc R . .
H8C H -0.1147 0.5558 0.1084 0.031 Uiso 1 1 calc R . .
C9 C -0.13121(16) 0.4234(3) 0.01066(15) 0.0278(7) Uani 1 1 d . . .
H9A H -0.1274 0.4745 -0.0205 0.033 Uiso 1 1 calc R . .
H9B H -0.1586 0.4532 0.0391 0.033 Uiso 1 1 calc R . .
H9C H -0.1477 0.3552 -0.0033 0.033 Uiso 1 1 calc R . .
C10 C -0.03549(17) 0.2440(3) -0.02764(14) 0.0283(7) Uani 1 1 d . . .
H10A H -0.0239 0.2759 -0.0637 0.034 Uiso 1 1 calc R . .
H10B H -0.0783 0.2225 -0.0289 0.034 Uiso 1 1 calc R . .
H10C H -0.0102 0.1806 -0.0203 0.034 Uiso 1 1 calc R . .
C11 C -0.0597(2) 0.2756(3) 0.31598(14) 0.0350(9) Uani 1 1 d . . .
H11A H -0.0715 0.3103 0.3513 0.042 Uiso 1 1 calc R . .
H11B H -0.0171 0.2923 0.3077 0.042 Uiso 1 1 calc R . .
H11C H -0.0646 0.1974 0.3194 0.042 Uiso 1 1 calc R . .
C12 C -0.07781(18) 0.4592(3) 0.25304(15) 0.0279(7) Uani 1 1 d . . .
H12A H -0.0904 0.5023 0.2855 0.034 Uiso 1 1 calc R . .
H12B H -0.0939 0.4917 0.2186 0.034 Uiso 1 1 calc R . .
H12C H -0.0334 0.4570 0.2512 0.034 Uiso 1 1 calc R . .
C21 C -0.21495(13) 0.0985(2) 0.09860(13) 0.0184(6) Uani 1 1 d . . .
C22 C -0.22110(13) 0.0920(2) 0.15824(13) 0.0175(5) Uani 1 1 d . . .
C23 C -0.18291(13) 0.0053(2) 0.17787(13) 0.0180(5) Uani 1 1 d . . .
C24 C -0.15412(13) -0.0413(2) 0.13006(13) 0.0187(6) Uani 1 1 d . . .
C25 C -0.17289(14) 0.0172(2) 0.08134(13) 0.0192(6) Uani 1 1 d . . .
C26 C -0.25037(16) 0.1711(3) 0.06034(14) 0.0267(7) Uani 1 1 d . . .
H26A H -0.2879 0.1349 0.0489 0.032 Uiso 1 1 calc R . .
H26B H -0.2260 0.1877 0.0270 0.032 Uiso 1 1 calc R . .
H26C H -0.2603 0.2380 0.0801 0.032 Uiso 1 1 calc R . .
C27 C -0.26452(14) 0.1548(3) 0.19400(15) 0.0241(6) Uani 1 1 d . . .
H27A H -0.3041 0.1189 0.1941 0.029 Uiso 1 1 calc R . .
H27B H -0.2689 0.2277 0.1788 0.029 Uiso 1 1 calc R . .
H27C H -0.2489 0.1588 0.2325 0.029 Uiso 1 1 calc R . .
C28 C -0.18082(16) -0.0353(3) 0.23717(14) 0.0255(7) Uani 1 1 d . . .
H28A H -0.2120 -0.0908 0.2424 0.031 Uiso 1 1 calc R . .
H28B H -0.1884 0.0245 0.2631 0.031 Uiso 1 1 calc R . .
H28C H -0.1407 -0.0663 0.2448 0.031 Uiso 1 1 calc R . .
C29 C -0.11281(16) -0.1375(3) 0.13032(17) 0.0263(7) Uani 1 1 d . . .
H29A H -0.1368 -0.2031 0.1250 0.032 Uiso 1 1 calc R . .
H29B H -0.0914 -0.1413 0.1664 0.032 Uiso 1 1 calc R . .
H29C H -0.0832 -0.1308 0.0998 0.032 Uiso 1 1 calc R . .
C30 C -0.15528(18) -0.0095(3) 0.02197(14) 0.0307(7) Uani 1 1 d . . .
H30A H -0.1847 -0.0604 0.0061 0.037 Uiso 1 1 calc R . .
H30B H -0.1147 -0.0420 0.0216 0.037 Uiso 1 1 calc R . .
H30C H -0.1549 0.0565 -0.0006 0.037 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'
B B 0.0013 0.0007 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
