#------------------------------------------------------------------------------
#$Date: 2016-03-26 13:04:17 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180221 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/07/7110703.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_7110703
loop_
_publ_author_name
'Ellis, Dianne D.'
'Jelliss, Paul A.'
'Stone, F. Gordon A.'
_publ_section_title
;
 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}]
;
_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/[σ²(Fo²)+(0.0459P)²+0.0000P] where P=(Fo²+2Fc²)/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
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
Re Re 0.18517(6) 0.08042(4) 0.77772(3) 0.02919(14) Uani 1 d .
C1 C 0.2326(13) 0.0842(9) 0.6035(7) 0.034(2) Uani 1 d .
H1 H 0.2114(13) -0.0147(9) 0.5719(7) 0.040 Uiso 1 calc R
C2 C 0.4264(13) 0.1430(9) 0.6850(7) 0.037(2) Uani 1 d .
H2 H 0.5418(13) 0.0852(9) 0.7117(7) 0.044 Uiso 1 calc R
B3 B 0.3845(16) 0.2642(10) 0.7715(9) 0.038(3) Uani 1 d .
H3 H 0.4669(16) 0.2923(10) 0.8535(9) 0.046 Uiso 1 calc R
B4 B 0.1300(16) 0.2824(10) 0.7359(9) 0.036(3) Uani 1 d .
H4 H 0.0424(16) 0.3234(10) 0.7925(9) 0.043 Uiso 1 calc R
B5 B 0.0348(17) 0.1620(10) 0.6267(8) 0.038(3) Uani 1 d .
H5 H -0.1189(17) 0.1219(10) 0.6110(8) 0.046 Uiso 1 calc R
B6 B 0.4051(18) 0.1735(11) 0.5541(9) 0.046(3) Uani 1 d .
H6 H 0.4942(18) 0.1379(11) 0.4960(9) 0.055 Uiso 1 calc R
B7 B 0.4993(17) 0.2887(11) 0.6602(9) 0.044(3) Uani 1 d .
H7 H 0.6525(17) 0.3291(11) 0.6719(9) 0.053 Uiso 1 calc R
B8 B 0.3107(18) 0.3771(11) 0.6891(9) 0.044(3) Uani 1 d .
H8 H 0.3385(18) 0.4765(11) 0.7188(9) 0.053 Uiso 1 calc R
B9 B 0.0965(19) 0.3136(11) 0.5986(9) 0.047(3) Uani 1 d .
H9 H -0.0167(19) 0.3711(11) 0.5680(9) 0.056 Uiso 1 calc R
B10 B 0.1552(18) 0.1877(10) 0.5172(8) 0.039(3) Uani 1 d .
H10 H 0.0792(18) 0.1608(10) 0.4337(8) 0.047 Uiso 1 calc R
B11 B 0.3252(19) 0.3203(10) 0.5534(9) 0.045(3) Uani 1 d .
H11 H 0.3615(19) 0.3820(10) 0.4948(9) 0.054 Uiso 1 calc R
N N -0.0431(11) 0.0428(7) 0.8163(5) 0.034(2) Uani 1 d .
O O -0.2045(10) 0.0282(8) 0.8349(6) 0.057(2) Uani 1 d .
C3 C 0.3242(14) 0.1032(9) 0.9272(8) 0.037(2) Uani 1 d .
O3 O 0.4006(10) 0.1240(7) 1.0138(5) 0.054(2) Uani 1 d .
C9 C 0.2489(14) -0.0997(8) 0.7652(7) 0.034(2) Uani 1 d .
O4 O 0.3898(10) -0.1271(6) 0.7116(5) 0.046(2) Uani 1 d .
C4 C 0.4736(18) -0.2440(10) 0.7090(10) 0.065(4) Uani 1 d .
H4A H 0.5733(18) -0.2426(10) 0.6650(10) 0.097 Uiso 1 calc R
H4B H 0.3733(18) -0.3102(10) 0.6794(10) 0.097 Uiso 1 calc R
H4C H 0.5298(18) -0.2565(10) 0.7808(10) 0.097 Uiso 1 calc R
C10 C 0.1432(14) -0.1999(8) 0.8071(7) 0.034(2) Uani 1 d .
C11 C 0.0489(16) -0.3009(9) 0.7397(7) 0.046(3) Uani 1 d .
H11A H 0.0670(16) -0.3114(9) 0.6683(7) 0.055 Uiso 1 calc R
C12 C -0.0748(16) -0.3892(10) 0.7765(8) 0.052(3) Uani 1 d .
H12 H -0.1382(16) -0.4568(10) 0.7291(8) 0.062 Uiso 1 calc R
C13 C -0.1037(15) -0.3767(9) 0.8828(8) 0.043(2) Uani 1 d .
C14 C -0.0028(15) -0.2763(9) 0.9502(8) 0.043(2) Uani 1 d .
H14 H -0.0145(15) -0.2682(9) 1.0226(8) 0.052 Uiso 1 calc R
C15 C 0.1160(14) -0.1864(9) 0.9143(7) 0.039(2) Uani 1 d .
H15 H 0.1769(14) -0.1178(9) 0.9614(7) 0.046 Uiso 1 calc R
C16 C -0.2418(18) -0.4680(11) 0.9225(10) 0.065(3) Uani 1 d .
H16A H -0.2982(18) -0.5312(11) 0.8646(10) 0.098 Uiso 1 calc R
H16B H -0.3436(18) -0.4259(11) 0.9480(10) 0.098 Uiso 1 calc R
H16C H -0.1714(18) -0.5050(11) 0.9802(10) 0.098 Uiso 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
N Re C3 92.7(3) y
N Re C9 93.4(4) y
C3 Re C9 88.7(4) y
N Re C1 124.7(3) y
C3 Re C1 142.5(4) y
C9 Re C1 87.9(3) y
N Re C2 163.7(3) y
C3 Re C2 102.3(3) y
C9 Re C2 93.1(3) y
C1 Re C2 40.8(3) y
N Re B5 91.2(3) y
C3 Re B5 150.4(4) y
C9 Re B5 120.3(4) y
C1 Re B5 44.0(3) y
C2 Re B5 72.6(4) y
N Re B3 135.8(4) y
C3 Re B3 81.6(4) y
C9 Re B3 129.9(4) y
C1 Re B3 72.4(3) y
C2 Re B3 42.9(4) y
B5 Re B3 75.3(4) y
N Re B4 96.9(4) y
C3 Re B4 105.4(4) y
C9 Re B4 162.0(3) y
C1 Re B4 74.1(3) y
C2 Re B4 73.3(4) y
B5 Re B4 45.0(4) y
B3 Re B4 44.6(4) y
C2 C1 B10 110.3(8) ?
C2 C1 B6 62.0(6) ?
B10 C1 B6 61.4(6) ?
C2 C1 B5 110.8(7) ?
B10 C1 B5 61.8(6) ?
B6 C1 B5 112.9(7) ?
C2 C1 Re 70.0(4) ?
B10 C1 Re 127.4(6) ?
B6 C1 Re 129.2(6) ?
B5 C1 Re 69.3(4) ?
C1 C2 B3 112.3(7) ?
C1 C2 B7 111.5(7) ?
B3 C2 B7 62.3(6) ?
C1 C2 B6 62.5(6) ?
B3 C2 B6 113.5(7) ?
B7 C2 B6 61.2(6) ?
C1 C2 Re 69.2(4) ?
B3 C2 Re 70.3(5) ?
B7 C2 Re 128.8(7) ?
B6 C2 Re 129.0(6) ?
C2 B3 B8 105.0(7) ?
C2 B3 B7 58.9(6) ?
B8 B3 B7 60.0(6) ?
C2 B3 B4 105.8(7) ?
B8 B3 B4 60.0(6) ?
B7 B3 B4 108.6(8) ?
C2 B3 Re 66.8(5) ?
B8 B3 Re 122.9(7) ?
B7 B3 Re 122.3(7) ?
B4 B3 Re 68.2(5) ?
B8 B4 B9 59.3(7) ?
B8 B4 B3 59.0(6) ?
B9 B4 B3 105.5(8) ?
B8 B4 B5 106.0(8) ?
B9 B4 B5 58.8(6) ?
B3 B4 B5 105.5(7) ?
B8 B4 Re 121.0(6) ?
B9 B4 Re 119.9(7) ?
B3 B4 Re 67.2(5) ?
B5 B4 Re 66.2(5) ?
C1 B5 B9 104.4(8) ?
C1 B5 B10 58.7(6) ?
B9 B5 B10 59.3(6) ?
C1 B5 B4 105.4(7) ?
B9 B5 B4 60.3(6) ?
B10 B5 B4 108.1(8) ?
C1 B5 Re 66.7(4) ?
B9 B5 Re 123.6(7) ?
B10 B5 Re 122.2(7) ?
B4 B5 Re 68.8(5) ?
C2 B6 C1 55.5(5) ?
C2 B6 B7 59.2(6) ?
C1 B6 B7 104.2(7) ?
C2 B6 B11 105.6(8) ?
C1 B6 B11 106.1(8) ?
B7 B6 B11 60.3(7) ?
C2 B6 B10 103.5(7) ?
C1 B6 B10 59.2(6) ?
B7 B6 B10 107.6(8) ?
B11 B6 B10 60.4(7) ?
C2 B7 B6 59.6(6) ?
C2 B7 B11 105.6(8) ?
B6 B7 B11 60.0(7) ?
C2 B7 B8 104.8(8) ?
B6 B7 B8 108.9(9) ?
B11 B7 B8 61.1(7) ?
C2 B7 B3 58.8(6) ?
B6 B7 B3 109.2(8) ?
B11 B7 B3 109.3(8) ?
B8 B7 B3 59.8(6) ?
B3 B8 B7 60.2(6) ?
B3 B8 B9 108.1(8) ?
B7 B8 B9 107.0(8) ?
B3 B8 B4 61.0(6) ?
B7 B8 B4 109.5(8) ?
B9 B8 B4 60.7(6) ?
B3 B8 B11 108.0(8) ?
B7 B8 B11 59.2(7) ?
B9 B8 B11 60.1(7) ?
B4 B8 B11 109.8(8) ?
B10 B9 B5 60.6(6) ?
B10 B9 B8 108.0(9) ?
B5 B9 B8 108.2(8) ?
B10 B9 B11 59.9(7) ?
B5 B9 B11 108.9(8) ?
B8 B9 B11 60.5(7) ?
B10 B9 B4 109.6(8) ?
B5 B9 B4 60.9(6) ?
B8 B9 B4 59.9(6) ?
B11 B9 B4 109.6(8) ?
C1 B10 B9 105.6(7) ?
C1 B10 B6 59.4(6) ?
B9 B10 B6 108.5(9) ?
C1 B10 B11 105.6(8) ?
B9 B10 B11 60.9(7) ?
B6 B10 B11 59.5(7) ?
C1 B10 B5 59.5(6) ?
B9 B10 B5 60.1(6) ?
B6 B10 B5 109.4(8) ?
B11 B10 B5 109.4(8) ?
B6 B11 B7 59.7(7) ?
B6 B11 B10 60.1(7) ?
B7 B11 B10 106.9(8) ?
B6 B11 B9 107.6(8) ?
B7 B11 B9 106.9(8) ?
B10 B11 B9 59.2(6) ?
B6 B11 B8 107.6(8) ?
B7 B11 B8 59.7(7) ?
B10 B11 B8 106.6(8) ?
B9 B11 B8 59.4(6) ?
O N Re 172.0(7) y
O3 C3 Re 175.4(9) y
O4 C9 C10 118.3(8) ?
O4 C9 Re 117.2(6) y
C10 C9 Re 124.4(7) ?
C9 O4 C4 124.3(8) y
C11 C10 C15 118.7(9) ?
C11 C10 C9 120.7(8) ?
C15 C10 C9 120.1(8) ?
C10 C11 C12 121.0(9) ?
C13 C12 C11 120.9(10) ?
C14 C13 C12 117.1(9) ?
C14 C13 C16 121.4(10) ?
C12 C13 C16 121.5(10) ?
C13 C14 C15 122.7(9) ?
C14 C15 C10 119.5(9) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Re N 1.768(8) y
Re C3 1.963(10) y
Re C9 2.052(9) y
Re C1 2.290(8) y
Re C2 2.301(9) y
Re B5 2.332(10) y
Re B3 2.357(11) y
Re B4 2.375(11) y
C1 C2 1.600(12) ?
C1 B10 1.718(13) ?
C1 B6 1.722(14) ?
C1 B5 1.733(14) ?
C2 B3 1.704(15) ?
C2 B7 1.706(14) ?
C2 B6 1.713(14) ?
B3 B8 1.76(2) ?
B3 B7 1.765(15) ?
B3 B4 1.79(2) ?
B4 B8 1.78(2) ?
B4 B9 1.792(15) ?
B4 B5 1.80(2) ?
B5 B9 1.76(2) ?
B5 B10 1.771(14) ?
B6 B7 1.74(2) ?
B6 B11 1.75(2) ?
B6 B10 1.76(2) ?
B7 B11 1.75(2) ?
B7 B8 1.76(2) ?
B8 B9 1.77(2) ?
B8 B11 1.79(2) ?
B9 B10 1.75(2) ?
B9 B11 1.78(2) ?
B10 B11 1.76(2) ?
N O 1.188(9) y
C3 O3 1.130(11) y
C9 O4 1.321(11) y
C9 C10 1.461(12) y
O4 C4 1.451(12) y
C10 C11 1.368(13) ?
C10 C15 1.396(12) ?
C11 C12 1.406(14) ?
C12 C13 1.389(14) ?
C13 C14 1.378(14) ?
C13 C16 1.508(14) ?
C14 C15 1.391(13) ?
