Studies with the Rhenacarborane Cs[Re(CO)3(η5-7,8-C2B9H11)]: Surprising Reactivity with a Range of Metal Ligand Fragments†
Ellis, Dianne D.; Jelliss, Paul A.; Stone, F. Gordon A.; Organometallics 18 (1999) 4982–; doi:10.1021/om9905097

data_4077823
_publ_section_title
;
 Studies with the Rhenacarborane Cs[Re(CO)3(\h5-7,8-C2B9H11)]:&#x00A0;
 Surprising Reactivity with a Range of Metal Ligand Fragments&#x2020;
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_journal_issue                   24
_journal_name_full               Organometallics
_journal_page_first              4982
_journal_paper_doi               10.1021/om9905097
_journal_volume                  18
_journal_year                    1999
_chemical_formula_moiety         'C41 H41 B9 Cl O3 P2 Re Ru'
_chemical_formula_structural     '[Re(CO)~3~{C~2~B~9~H~11~}RuCl{PPh~3~}~2~]'
_chemical_formula_sum            'C41 H41 B9 Cl O3 P2 Re Ru'
_chemical_formula_weight         1063.69
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 115.095(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.4834(25)
_cell_length_b                   12.3344(10)
_cell_length_c                   19.7114(18)
_cell_measurement_reflns_used    512
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      50
_cell_measurement_theta_min      5
_cell_volume                     4289.8(8)
_computing_cell_refinement       'SAINT (Bruker, 1995)'
_computing_data_collection       'SMART (Bruker, 1995)'
_computing_data_reduction        'SAINT (Bruker, 1995)'
_computing_molecular_graphics    'XP in SHELXTL-PC (Bruker, 1995)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_max 99.6
_diffrn_measurement_device       'Siemens SMART CCD Area Detector'
_diffrn_measurement_method       '\w rotation with narrow frames'
_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  0.0302
_diffrn_reflns_av_sigmaI/netI    0.0403
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            27067
_diffrn_reflns_theta_full        49.5
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.94
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    3.347
_exptl_absorpt_correction_T_max  0.86208
_exptl_absorpt_correction_T_min  0.65544
_exptl_absorpt_correction_type   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            'dark red-brown'
_exptl_crystal_density_diffrn    1.647
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prisms
_exptl_crystal_F_000             2088
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.818
_refine_diff_density_min         -0.985
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.971
_refine_ls_goodness_of_fit_obs   1.012
_refine_ls_hydrogen_treatment    'see text'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     535
_refine_ls_number_reflns         9806
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.971
_refine_ls_restrained_S_obs      1.012
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_obs          0.0249
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0218P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0517
_refine_ls_wR_factor_obs         0.0479
_reflns_number_observed          7868
_reflns_number_total             9806
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            om9905097.cif
_cod_data_source_block           2a
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0218P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0218P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4077823