#------------------------------------------------------------------------------
#$Date: 2017-09-09 22:39:32 +0300 (Sat, 09 Sep 2017) $
#$Revision: 200397 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/08/1100849.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_1100849
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            'C20 H35 B4 Cl3 Ru2'
_chemical_formula_weight         627.21
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   'geom, except difmap for M-H'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 105.0630(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.5503(4)
_cell_length_b                   13.9118(5)
_cell_length_c                   17.6855(7)
_cell_measurement_reflns_used    8780
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.39
_cell_volume                     2506.58(16)
_diffrn_ambient_temperature      100(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  0.0262
_diffrn_reflns_av_sigmaI/netI    0.0228
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            26582
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.89
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    1.531
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9141
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.662
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         6228
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0256
_refine_ls_R_factor_gt           0.0228
_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)+(0.0312P)²+1.8061P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0575
_refine_ls_wR_factor_ref         0.0589
_reflns_number_gt                5712
_reflns_number_total             6228
_reflns_threshold_expression     >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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)/n
_cod_database_code               1100849
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, 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
Ru1 Ru 0.465532(14) 0.394409(11) 0.270331(8) 0.01292(5) Uani 1 1 d . . .
Cl1 Cl 0.20009(5) 0.50750(4) 0.12306(3) 0.02264(10) Uani 1 1 d . . .
C1 C 0.34484(19) 0.44528(15) 0.34647(11) 0.0191(4) Uani 1 1 d . . .
B1 B 0.3627(2) 0.45712(15) 0.15531(13) 0.0153(4) Uani 1 1 d . . .
H1 H 0.4377 0.4978 0.2176 0.018 Uiso 1 1 d R . .
Ru2 Ru 0.602636(14) 0.315078(11) 0.163249(8) 0.01293(5) Uani 1 1 d . . .
H5 H 0.6190 0.3990 0.2430 0.016 Uiso 1 1 d R . .
Cl2 Cl 0.38099(5) 0.40164(4) -0.01695(3) 0.02031(10) Uani 1 1 d . . .
C2 C 0.34945(19) 0.34279(15) 0.34871(11) 0.0184(4) Uani 1 1 d . . .
B2 B 0.4486(2) 0.40628(15) 0.08815(12) 0.0155(4) Uani 1 1 d . . .
H3 H 0.5670 0.4187 0.1106 0.019 Uiso 1 1 d R . .
H2 H 0.4264 0.4949 0.1073 0.019 Uiso 1 1 d R . .
Cl3 Cl 0.24154(4) 0.25963(3) 0.10786(3) 0.01892(10) Uani 1 1 d . . .
B3 B 0.3883(2) 0.33335(15) 0.15090(12) 0.0142(4) Uani 1 1 d . . .
C3 C 0.4844(2) 0.31376(15) 0.38155(11) 0.0188(4) Uani 1 1 d . . .
B4 B 0.4840(2) 0.26005(16) 0.22732(13) 0.0157(4) Uani 1 1 d . . .
H4 H 0.4388 0.1556 0.2535 0.019 Uiso 1 1 d R . .
C4 C 0.56166(19) 0.40018(15) 0.39931(11) 0.0191(4) Uani 1 1 d . . .
C5 C 0.4777(2) 0.48057(15) 0.37831(11) 0.0197(4) Uani 1 1 d . . .
C6 C 0.2226(2) 0.50477(17) 0.32371(13) 0.0251(4) Uani 1 1 d . . .
H6A H 0.1898 0.5164 0.3699 0.030 Uiso 1 1 calc R . .
H6B H 0.1557 0.4705 0.2840 0.030 Uiso 1 1 calc R . .
H6C H 0.2422 0.5663 0.3023 0.030 Uiso 1 1 calc R . .
C7 C 0.2321(2) 0.27822(16) 0.32226(12) 0.0227(4) Uani 1 1 d . . .
H7A H 0.1956 0.2642 0.3667 0.027 Uiso 1 1 calc R . .
H7B H 0.2586 0.2181 0.3019 0.027 Uiso 1 1 calc R . .
H7C H 0.1654 0.3103 0.2809 0.027 Uiso 1 1 calc R . .
C8 C 0.5323(2) 0.21436(16) 0.40618(13) 0.0250(4) Uani 1 1 d . . .
H8A H 0.5268 0.2028 0.4599 0.030 Uiso 1 1 calc R . .
H8B H 0.6236 0.2079 0.4037 0.030 Uiso 1 1 calc R . .
H8C H 0.4776 0.1674 0.3710 0.030 Uiso 1 1 calc R . .
C9 C 0.7060(2) 0.40344(17) 0.43908(12) 0.0241(4) Uani 1 1 d . . .
H9A H 0.7187 0.4059 0.4959 0.029 Uiso 1 1 calc R . .
H9B H 0.7447 0.4608 0.4219 0.029 Uiso 1 1 calc R . .
H9C H 0.7486 0.3458 0.4253 0.029 Uiso 1 1 calc R . .
C10 C 0.5164(2) 0.58383(16) 0.39257(13) 0.0252(4) Uani 1 1 d . . .
H10A H 0.5125 0.6022 0.4454 0.030 Uiso 1 1 calc R . .
H10B H 0.4560 0.6242 0.3540 0.030 Uiso 1 1 calc R . .
H10C H 0.6060 0.5927 0.3876 0.030 Uiso 1 1 calc R . .
C21 C 0.6511(2) 0.19185(15) 0.09737(14) 0.0241(4) Uani 1 1 d . . .
C22 C 0.7227(2) 0.27379(16) 0.08391(12) 0.0209(4) Uani 1 1 d . . .
C23 C 0.81049(19) 0.30301(15) 0.15699(12) 0.0186(4) Uani 1 1 d . . .
C24 C 0.79170(19) 0.23902(16) 0.21548(12) 0.0211(4) Uani 1 1 d . . .
C25 C 0.6942(2) 0.16982(15) 0.17926(14) 0.0235(4) Uani 1 1 d . . .
C26 C 0.5536(3) 0.1361(2) 0.03537(18) 0.0411(7) Uani 1 1 d . . .
H26A H 0.5994 0.0850 0.0149 0.049 Uiso 1 1 calc R . .
H26B H 0.5110 0.1794 -0.0073 0.049 Uiso 1 1 calc R . .
H26C H 0.4872 0.1076 0.0583 0.049 Uiso 1 1 calc R . .
C27 C 0.7170(3) 0.3200(2) 0.00630(14) 0.0353(6) Uani 1 1 d . . .
H27A H 0.7804 0.2888 -0.0175 0.042 Uiso 1 1 calc R . .
H27B H 0.7383 0.3884 0.0141 0.042 Uiso 1 1 calc R . .
H27C H 0.6284 0.3128 -0.0283 0.042 Uiso 1 1 calc R . .
C28 C 0.9117(2) 0.38068(17) 0.16604(16) 0.0306(5) Uani 1 1 d . . .
H28A H 0.9940 0.3531 0.1601 0.037 Uiso 1 1 calc R . .
H28B H 0.9265 0.4098 0.2181 0.037 Uiso 1 1 calc R . .
H28C H 0.8808 0.4300 0.1259 0.037 Uiso 1 1 calc R . .
C29 C 0.8683(2) 0.2370(2) 0.29979(14) 0.0351(6) Uani 1 1 d . . .
H29A H 0.9475 0.1979 0.3052 0.042 Uiso 1 1 calc R . .
H29B H 0.8141 0.2092 0.3316 0.042 Uiso 1 1 calc R . .
H29C H 0.8934 0.3027 0.3176 0.042 Uiso 1 1 calc R . .
C30 C 0.6616(3) 0.08028(18) 0.21762(19) 0.0403(7) Uani 1 1 d . . .
H30A H 0.7236 0.0293 0.2136 0.048 Uiso 1 1 calc R . .
H30B H 0.5722 0.0597 0.1914 0.048 Uiso 1 1 calc R . .
H30C H 0.6679 0.0934 0.2729 0.048 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'
