#------------------------------------------------------------------------------
#$Date: 2016-03-26 01:57:47 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180116 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/14/7101434.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7101434
loop_
_publ_author_name
'G. Parkin'
'Victoria K. Landry'
'Luciano Marchio'
'Jonathan G. Melnick'
'Mao Minoura'
'Keliang Pang'
_publ_section_title
;
Synthesis and Structural Characterization of
Tris(2-seleno-1-mesitylimidazolyl)hydroborato Complexes: A New Type of
Strongly Electron Donating Tripodal Selenium Ligand
;
_journal_issue                   38
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b608078b
_journal_year                    2006
_chemical_formula_sum            'C42 H49 B Co I N9 Se3'
_chemical_formula_weight         1113.42
_chemical_name_systematic
;
?
;
_space_group_IT_number           148
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   14.7744(8)
_cell_length_b                   14.7744(8)
_cell_length_c                   38.319(2)
_cell_measurement_temperature    243(2)
_cell_volume                     7243.7(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      243(2)
_diffrn_measured_fraction_theta_full 0.945
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and 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  0.0351
_diffrn_reflns_av_sigmaI/netI    0.0274
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            16578
_diffrn_reflns_theta_full        28.23
_diffrn_reflns_theta_max         28.23
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    3.294
_exptl_absorpt_correction_T_max  0.7342
_exptl_absorpt_correction_T_min  0.5587
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3306
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.588
_refine_diff_density_min         -1.027
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     179
_refine_ls_number_reflns         3783
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0307
_refine_ls_shift/su_max          0.161
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0534P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0793
_refine_ls_wR_factor_ref         0.0830
_reflns_number_gt                3279
_reflns_number_total             3783
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b608078b.txt
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Rhombohedral' changed to 'rhombohedral'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'EMPIRICAL' changed to
'empirical' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               7101434
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Co Co 0.0000 0.0000 0.203998(19) 0.03521(16) Uani 1 3 d S
Se Se -0.17549(2) -0.05393(3) 0.225577(9) 0.03918(10) Uani 1 1 d .
I I 0.0000 0.0000 0.137047(11) 0.06445(15) Uani 1 3 d S
N11 N -0.09746(19) -0.10498(19) 0.28855(6) 0.0324(5) Uani 1 1 d .
N12 N -0.24290(19) -0.23373(19) 0.26816(7) 0.0341(5) Uani 1 1 d .
C11 C -0.1698(2) -0.1324(2) 0.26307(8) 0.0324(6) Uani 1 1 d .
C12 C -0.1255(2) -0.1919(2) 0.30919(8) 0.0373(7) Uani 1 1 d .
H12A H -0.0880 -0.1948 0.3282 0.045 Uiso 1 1 calc R
C13 C -0.2156(3) -0.2712(3) 0.29721(9) 0.0391(7) Uani 1 1 d .
H13A H -0.2526 -0.3382 0.3065 0.047 Uiso 1 1 calc R
C21 C -0.3382(2) -0.2968(2) 0.24906(8) 0.0347(6) Uani 1 1 d .
C22 C -0.3379(3) -0.3581(3) 0.22170(9) 0.0427(7) Uani 1 1 d .
C23 C -0.4342(3) -0.4278(3) 0.20662(9) 0.0495(9) Uani 1 1 d .
H23A H -0.4361 -0.4700 0.1883 0.059 Uiso 1 1 calc R
C24 C -0.5265(3) -0.4359(3) 0.21790(9) 0.0526(9) Uani 1 1 d .
C25 C -0.5227(3) -0.3718(3) 0.24474(10) 0.0505(9) Uani 1 1 d .
H25A H -0.5845 -0.3761 0.2523 0.061 Uiso 1 1 calc R
C26 C -0.4288(3) -0.3007(3) 0.26086(9) 0.0407(7) Uani 1 1 d .
C27 C -0.2380(3) -0.3471(4) 0.20732(11) 0.0633(11) Uani 1 1 d .
H27A H -0.2142 -0.2985 0.1882 0.095 Uiso 1 1 calc R
H27B H -0.2505 -0.4139 0.1993 0.095 Uiso 1 1 calc R
H27C H -0.1858 -0.3219 0.2253 0.095 Uiso 1 1 calc R
C28 C -0.6285(4) -0.5128(4) 0.20118(14) 0.0851(16) Uani 1 1 d .
H28A H -0.6747 -0.5600 0.2186 0.128 Uiso 1 1 calc R
H28B H -0.6161 -0.5517 0.1836 0.128 Uiso 1 1 calc R
H28C H -0.6596 -0.4760 0.1907 0.128 Uiso 1 1 calc R
C29 C -0.4262(3) -0.2323(3) 0.29036(10) 0.0568(10) Uani 1 1 d .
H29A H -0.4004 -0.2485 0.3110 0.085 Uiso 1 1 calc R
H29B H -0.4955 -0.2445 0.2946 0.085 Uiso 1 1 calc R
H29C H -0.3811 -0.1603 0.2843 0.085 Uiso 1 1 calc R
B B 0.0000 0.0000 0.29915(15) 0.0326(11) Uani 1 3 d S
H1 H 0.0000 0.0000 0.3288(18) 0.07(2) Uiso 1 3 d S
C31 C 0.0064(5) 0.2078(7) 0.06373(17) 0.119(2) Uani 1 1 d .
H31A H 0.0289 0.2147 0.0876 0.179 Uiso 1 1 calc R
H31B H -0.0482 0.1372 0.0595 0.179 Uiso 1 1 calc R
H31C H -0.0195 0.2547 0.0593 0.179 Uiso 1 1 calc R
C32 C 0.0935(4) 0.2329(5) 0.04086(13) 0.0761(14) Uani 1 1 d .
N31 N 0.1621(4) 0.2563(5) 0.02359(13) 0.1005(17) Uani 1 1 d .
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'
N N 0.0061 0.0033 '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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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_site_symmetry_1
_geom_angle_site_symmetry_3
Se Co Se 109.169(18) 3 .
Se Co Se 109.169(18) 3 2
Se Co Se 109.169(18) . 2
Se Co I 109.771(18) 3 .
Se Co I 109.771(18) . .
Se Co I 109.771(18) 2 .
C11 Se Co 95.31(9) . .
C11 N11 C12 108.0(2) . .
C11 N11 B 133.5(3) . .
C12 N11 B 118.4(3) . .
C11 N12 C13 109.0(3) . .
C11 N12 C21 128.6(3) . .
C13 N12 C21 122.3(2) . .
N11 C11 N12 107.6(3) . .
N11 C11 Se 129.9(2) . .
N12 C11 Se 122.5(2) . .
C13 C12 N11 108.7(3) . .
C13 C12 H12A 125.6 . .
N11 C12 H12A 125.6 . .
C12 C13 N12 106.6(3) . .
C12 C13 H13A 126.7 . .
N12 C13 H13A 126.7 . .
C22 C21 C26 122.6(3) . .
C22 C21 N12 119.0(3) . .
C26 C21 N12 118.2(3) . .
C21 C22 C23 117.2(3) . .
C21 C22 C27 122.0(3) . .
C23 C22 C27 120.7(3) . .
C24 C23 C22 122.3(3) . .
C24 C23 H23A 118.9 . .
C22 C23 H23A 118.9 . .
C25 C24 C23 118.4(3) . .
C25 C24 C28 121.2(4) . .
C23 C24 C28 120.4(4) . .
C24 C25 C26 122.0(3) . .
C24 C25 H25A 119.0 . .
C26 C25 H25A 119.0 . .
C21 C26 C25 117.5(3) . .
C21 C26 C29 121.2(3) . .
C25 C26 C29 121.3(3) . .
C22 C27 H27A 109.5 . .
C22 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C22 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C24 C28 H28A 109.5 . .
C24 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C24 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C26 C29 H29A 109.5 . .
C26 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C26 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
N11 B N11 113.42(19) 3 .
N11 B N11 113.42(19) 3 2
N11 B N11 113.42(19) . 2
N11 B H1 105.2(2) 3 .
N11 B H1 105.2(2) . .
N11 B H1 105.2(2) 2 .
C32 C31 H31A 109.5 . .
C32 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C32 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
N31 C32 C31 177.2(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co Se 2.4444(4) 3
Co Se 2.4444(4) .
Co Se 2.4444(4) 2
Co I 2.5655(9) .
Se C11 1.874(3) .
N11 C11 1.352(4) .
N11 C12 1.383(4) .
N11 B 1.553(3) .
N12 C11 1.352(4) .
N12 C13 1.390(4) .
N12 C21 1.441(4) .
C12 C13 1.340(5) .
C12 H12A 0.9300 .
C13 H13A 0.9300 .
C21 C22 1.388(4) .
C21 C26 1.386(5) .
C22 C23 1.398(5) .
C22 C27 1.505(5) .
C23 C24 1.377(6) .
C23 H23A 0.9300 .
C24 C25 1.380(5) .
C24 C28 1.503(5) .
C25 C26 1.398(5) .
C25 H25A 0.9300 .
C26 C29 1.504(5) .
C27 H27A 0.9600 .
C27 H27B 0.9600 .
C27 H27C 0.9600 .
C28 H28A 0.9600 .
C28 H28B 0.9600 .
C28 H28C 0.9600 .
C29 H29A 0.9600 .
C29 H29B 0.9600 .
C29 H29C 0.9600 .
B N11 1.553(3) 3
B N11 1.553(3) 2
B H1 1.14(7) .
C31 C32 1.444(8) .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
C32 N31 1.111(6) .
