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_7110704
_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 H29 B9 N3 O Re'
_chemical_formula_structural     '[Re(NO)(CN~t~Bu){C~2~B~9~H~10~CN(H)~t~Bu}]'
_chemical_formula_sum            'C12 H29 B9 N3 O Re'
_chemical_formula_weight         514.87
_chemical_name_systematic
; 
 ? 
;
_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                 109.110(19)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.6363(29)
_cell_length_b                   11.7568(16)
_cell_length_c                   21.2990(61)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17.8
_cell_measurement_theta_min      13.0
_cell_volume                     4409.5(16)
_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       '\w-2\q 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  0.0516
_diffrn_reflns_av_sigmaI/netI    0.0915
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            5667
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.73
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    5.517
_exptl_absorpt_correction_T_max  0.9814
_exptl_absorpt_correction_T_min  0.6072
_exptl_absorpt_correction_type
'XEMP in SHELXTL-PC (Siemens, 1990) using \y-scans'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_density_meas      ?
_exptl_crystal_description       discs
_exptl_crystal_F_000             2000
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.008
_refine_diff_density_min         -0.830
_refine_diff_density_rms         0.168
_refine_ls_extinction_coef       0.00018(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.030
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    'see text'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     477
_refine_ls_number_reflns         5302
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_restrained_S_obs      1.112
_refine_ls_R_factor_all          0.0863
_refine_ls_R_factor_gt           0.0512
_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^)+(0.0321P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0991
_refine_ls_wR_factor_ref         0.0889
_reflns_number_gt                3797
_reflns_number_total             5302
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            907144jsup1.cif
_cod_data_source_block           4
_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 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^)+(0.0321P)^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^)+(0.0321P)^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               7110704