Heterometallic bromo-bridged complexes with a Re(CO)3 fragment
da Silva, Ana C.; Piotrowski, Holger; Mayer, Peter; Polborn, Kurt; Severin, Kay; Journal of the Chemical Society, Dalton Transactions  (2000) 2960–; doi:10.1039/b004262p

data_7009901
_publ_section_title
;
 Heterometallic bromo-bridged complexes with a Re(CO)3 fragment
;
_journal_issue                   17
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2960
_journal_paper_doi               10.1039/b004262p
_journal_year                    2000
_chemical_compound_source
;

;
_chemical_formula_moiety         '3(C O), Re, Br3, Ru, C12 H18'
_chemical_formula_sum            'C15 H18 Br3 O3 Re Ru'
_chemical_formula_weight         773.29
_chemical_name_common            (CO)3Re(BR3)Ru(C12H18)
_chemical_name_systematic        ?
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_code                Re_Ru_Br_CO_C12H18_e093_Beck
_audit_creation_date             15-Apr-00
_audit_creation_method           'form98_1/compatible with shelxl97-2'
_cell_angle_alpha                111.142(11)
_cell_angle_beta                 91.800(12)
_cell_angle_gamma                96.043(12)
_cell_formula_units_Z            2
_cell_length_a                   8.9917(9)
_cell_length_b                   10.5637(11)
_cell_length_c                   10.9076(11)
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    200(3)
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      2.2
_cell_volume                     958.26(19)
_computing_cell_refinement       'Stoe IPDS software (Darmstadt, Germany)'
_computing_data_collection       'Stoe IPDS software (Darmstadt, Germany)'
_computing_data_reduction        'Stoe IPDS software (Darmstadt, Germany)'
_computing_molecular_graphics
;ORTEP (M. N. Burnett, C. K. Johnson, ORTEP-III: Oak Ridge Thermal Ellipsoid
 Plot Program for Crystal Structure Illustrations, Oak Ridge National
 Laboratory Report ORNL-6895, 1996). Windows version (L. J. Farrugia, Univ.
 Glasgow) used --- SCHAKAL (E. Keller, University of  Freiburg (Breisgau),
 Germany, 1995).
;
_computing_publication_material
;PLATON (A. L. Spek, Acta Crystallogr, Sect. A, 1990, 46, C34, 1995 version).
--- T.B.Cohen, Pure Appl. Chem. 1996,68,2339-2359 (atomic masses).
;
_computing_structure_refinement
'SHELXL-97 (G. M. Sheldrick. University of G\"ottingen, 97-2 version)'
_computing_structure_solution
;
SIR97 (Cascarano et al.,Acta Crystallogr., Sect A, 1996, C79)
;
_diffrn_ambient_temperature      200(3)
_diffrn_measured_fraction_theta_full 0.924
_diffrn_measured_fraction_theta_max 0.924
_diffrn_measurement_device       'image-plate area detector'
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       'area detection'
_diffrn_radiation_collimation    '0.5 mm collimator'
_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  0.0527
_diffrn_reflns_av_sigmaI/netI    0.0599
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8528
_diffrn_reflns_theta_full        27.85
_diffrn_reflns_theta_max         27.85
_diffrn_reflns_theta_min         2.08
_diffrn_source_current           50_mA
_diffrn_source_power             2.75_kW
_diffrn_source_type              'Spellman DF4 Series'
_diffrn_source_voltage           55_kV
_exptl_absorpt_coefficient_mu    13.362
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.1027
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'XRed, rev. 1.09, Stoe (Darmstadt, Germany)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.6801(5)
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.956
_refine_diff_density_min         -1.626
_refine_diff_density_rms         0.252
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         4211
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0339
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0803
_refine_ls_wR_factor_ref         0.0829
_reflns_number_gt                3564
_reflns_number_total             4211
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b004262p.txt
_cod_data_source_block           e093
_cod_original_cell_volume        958.26(17)
_cod_database_code               7009901
_kl_diffrn_detector_area_phi_start 0.0
_kl_diffrn_detector_area_phi_end 185.0
_kl_diffrn_detector_area_phi_incr 1.2
_kl_diffrn_detector_area_expos_time 2.00_min
_kl_diffrn_detector_area_plate_dist 60.0_mm
_kl_diffrn_detector_area_eff_mos_spread 0.010
_kl_diffrn_detector_area_profile_funct dynamic
_kl_diffrn_detector_area_profile_min 11
_kl_diffrn_detector_area_profile_max 27
_kl_archive_shelxl_comment       'release 97-2'
_kl_archive_shelxl_res
;
TITL  e093 in P -1
CELL  0.71073   8.9917  10.5637  10.9076  111.142   91.800   96.043
ZERR      2.0   0.0009   0.0011   0.0011    0.011    0.012    0.012
LATT  1
SFAC    C   H   O   BR  RU  RE
UNIT    30  36   6   6   2   2
L.S.      14
FMAP      2
PLAN     -25
TEMP -73
ACTA
BOND $H
CONF
WGHT    0.048200
FVAR       0.31039
RE    6    0.844660    0.207954    0.295975    11.00000    0.01952    0.01581 =
         0.01961    0.00807    0.00293    0.00300
RU    5    0.620930   -0.097244    0.218347    11.00000    0.01674    0.01407 =
         0.01426    0.00779    0.00283    0.00422
BR1   4    0.552465    0.146983    0.283313    11.00000    0.02209    0.02221 =
         0.03951    0.01353    0.00598    0.00823
BR2   4    0.804113   -0.012853    0.080472    11.00000    0.03463    0.02560 =
         0.02313    0.01010    0.00832    0.00192
BR3   4    0.829626    0.021272    0.401727    11.00000    0.03010    0.02804 =
         0.02621    0.01521   -0.00153    0.00180
C1    1    0.841624    0.339926    0.213163    11.00000    0.02218    0.01897 =
         0.02507    0.00095    0.00196    0.00124
O1    3    0.839760    0.419200    0.167612    11.00000    0.04273    0.03312 =
         0.04666    0.02535    0.00456    0.00530
C2    1    1.058064    0.223782    0.295098    11.00000    0.02799    0.02277 =
         0.02121    0.01178    0.00199    0.00709
O2    3    1.184501    0.232187    0.295050    11.00000    0.02550    0.04673 =
         0.04788    0.02331    0.00439    0.00713
C3    1    0.859783    0.351707    0.464033    11.00000    0.03053    0.01504 =
         0.02374    0.00589    0.00235    0.00045
O3    3    0.868813    0.435663    0.565072    11.00000    0.05802    0.03040 =
         0.03293    0.00080    0.01122   -0.00108
C11   1    0.589826   -0.263729    0.291930    11.00000    0.02096    0.01980 =
         0.02058    0.01658    0.00184    0.00272
C111  1    0.671145   -0.279576    0.406324    11.00000    0.03046    0.02734 =
         0.02335    0.01593    0.00030    0.00476
AFIX  23
H11A  2    0.666174   -0.198340    0.487121    11.00000   -1.20000
H11B  2    0.777933   -0.287691    0.389494    11.00000   -1.20000
AFIX   0
C211  1    0.597385   -0.408896    0.425081    11.00000    0.04132    0.03025 =
         0.03890    0.02557    0.00646    0.00774
AFIX 137
H21A  2    0.489316   -0.405091    0.431044    11.00000   -1.50000
H21B  2    0.641232   -0.413978    0.506321    11.00000   -1.50000
H21C  2    0.614625   -0.489988    0.349822    11.00000   -1.50000
AFIX   0
C21   1    0.458850   -0.196543    0.309602    11.00000    0.02236    0.01960 =
         0.01856    0.00797    0.00525    0.00417
AFIX  43
H21   2    0.421128   -0.163694    0.394318    11.00000   -1.20000
AFIX   0
C31   1    0.384103   -0.178070    0.202483    11.00000    0.01750    0.01324 =
         0.02364    0.00576    0.00271   -0.00061
C131  1    0.244627   -0.105887    0.222348    11.00000    0.02245    0.02781 =
         0.03422    0.01551    0.00576    0.01096
AFIX  23
H13A  2    0.238153   -0.056972    0.160538    11.00000   -1.20000
H13B  2    0.249024   -0.038105    0.313455    11.00000   -1.20000
AFIX   0
C231  1    0.107400   -0.212600    0.197311    11.00000    0.01835    0.04516 =
         0.05910    0.01362    0.00412    0.00552
AFIX 137
H23A  2    0.110429   -0.285364    0.111104    11.00000   -1.50000
H23B  2    0.016074   -0.169188    0.198525    11.00000   -1.50000
H23C  2    0.107628   -0.251732    0.266238    11.00000   -1.50000
AFIX   0
C41   1    0.441537   -0.224987    0.076733    11.00000    0.02037    0.02070 =
         0.01890    0.00785   -0.00106   -0.00343
AFIX  43
H41   2    0.394112   -0.208677    0.005720    11.00000   -1.20000
AFIX   0
C51   1    0.570537   -0.296846    0.055565    11.00000    0.02509    0.01598 =
         0.01905    0.00760    0.00639    0.00201
C151  1    0.623885   -0.348819   -0.080525    11.00000    0.03739    0.02807 =
         0.01505    0.00441    0.00396    0.00229
AFIX  23
H15A  2    0.632867   -0.272721   -0.113589    11.00000   -1.20000
H15B  2    0.546064   -0.420590   -0.138649    11.00000   -1.20000
AFIX   0
C251  1    0.770396   -0.406653   -0.093229    11.00000    0.05027    0.03972 =
         0.03213    0.01472    0.01705    0.02452
AFIX 137
H25A  2    0.849760   -0.335856   -0.039008    11.00000   -1.50000
H25B  2    0.794429   -0.437902   -0.185642    11.00000   -1.50000
H25C  2    0.762766   -0.484003   -0.063342    11.00000   -1.50000
AFIX   0
C61   1    0.642501   -0.313864    0.164275    11.00000    0.02510    0.01038 =
         0.02365    0.00809    0.00420    0.00305
AFIX  43
H61   2    0.728934   -0.360360    0.151527    11.00000   -1.20000
HKLF      4
END
;
_kl_archive_schakal_comment      'release 99 for Win32 systems'