Rhenacarborane complexes with nitrosyl and alkylidene ligands. Structures of the complexes [Re{C(OMe)C6H4Me-4}(NO)(CO)(η5-7,8-C2B9H11)] and [Re(NO)(CNBut){η5,σ-7-CN(H)But-7,8-C2B9H10}]
Ellis, Dianne D.; Jelliss, Paul A.; Stone, F. Gordon A.; Chemical Communications  (1999) 2385–; doi:10.1039/a907144j

data_7110703
_publ_section_title
;
 Rhenacarborane complexes with nitrosyl and alkylidene ligands. Structures
 of the complexes [Re{&#xE006;C(OMe)C6H4Me-4}(NO)(CO)(\h5-7,8-C2B9H11)]
 and [Re(NO)(CNBut){\h5,\s-7-C&#xE006;N(H)But-7,8-C2B9H10}]
;
_journal_issue                   23
_journal_name_full               'Chemical Communications'
_journal_page_first              2385
_journal_paper_doi               10.1039/a907144j
_journal_year                    1999
_chemical_formula_moiety         'C12 H21 B9 N O3 Re'
_chemical_formula_structural
'[Re(C~2~B~9~H~11~)(NO)(CO){C(OMe)C~6~H~4~-4-Me}]'
_chemical_formula_sum            'C12 H21 B9 N O3 Re'
_chemical_formula_weight         510.79
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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_creation_method           SHELXL
_cell_angle_alpha                96.151(7)
_cell_angle_beta                 99.368(14)
_cell_angle_gamma                95.04(2)
_cell_formula_units_Z            2
_cell_length_a                   6.977(3)
_cell_length_b                   10.9320(11)
_cell_length_c                   12.6768(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.72
_cell_measurement_theta_min      2.64
_cell_volume                     943.0(4)
_computing_cell_refinement       'Enraf Nonius CAD4'
_computing_data_collection       'Enraf Nonius CAD4'
_computing_data_reduction        'XCAD4 Siemens Software'
_computing_molecular_graphics    'XP in SHELXTL-PC (Siemens, 1990)'
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Siemens, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf Nonius CAD4'
_diffrn_measurement_method       '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  0.0321
_diffrn_reflns_av_sigmaI/netI    0.0660
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3583
_diffrn_reflns_theta_max         24.96
_diffrn_reflns_theta_min         1.64
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.453
_exptl_absorpt_correction_T_max  0.9322
_exptl_absorpt_correction_T_min  0.3949
_exptl_absorpt_correction_type   'semi empirical'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.799
_exptl_crystal_density_meas      ?
_exptl_crystal_description       parallelopiped
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.177
_refine_diff_density_min         -0.869
_refine_diff_density_rms         0.198
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.074
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3288
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_restrained_S_obs      1.103
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0429
_refine_ls_shift/esd_mean        0.000
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0459P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0981
_refine_ls_wR_factor_ref         0.0919
_reflns_number_gt                2769
_reflns_number_total             3288
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            907144jsup1.cif
_cod_data_source_block           3b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 1891 2012-01-12 08:04:46Z andrius 

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^)+(0.0459P)^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^)+(0.0459P)^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_cell_volume        943.1(4)
_cod_database_code               7110703