#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:34:10 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179754 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/50/7005092.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_7005092
loop_
_publ_author_name
'Landry, Victoria K.'
'Buccella, Daniela'
'Pang, Keliang'
'Parkin, Gerard'
_publ_section_title
;
 Bis- and tris(2-seleno-1-methylimidazolyl)hydroborato complexes,
 {[BseMe]ZnX}2(X=Cl, I), [BseMe]2Zn and [TseMe]Re(CO)3: structural
 evidence that the [BseMe] ligand is not merely a "heavier" version of
 the sulfur counterpart, [BmMe].
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              866
_journal_page_last               870
_journal_paper_doi               10.1039/b616630j
_journal_year                    2007
_chemical_formula_sum            'C15 H16 B N6 O3 Re Se3'
_chemical_formula_weight         762.23
_chemical_name_systematic
;
?
;
_space_group_IT_number           146
_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                   14.5312(9)
_cell_length_b                   14.5312(9)
_cell_length_c                   18.233(2)
_cell_measurement_reflns_used    2354
_cell_measurement_temperature    243(2)
_cell_measurement_theta_max      23.39
_cell_measurement_theta_min      2.76
_cell_volume                     3334.2(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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 0.966
_diffrn_measured_fraction_theta_max 0.966
_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  0.0492
_diffrn_reflns_av_sigmaI/netI    0.0549
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            7934
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    10.408
_exptl_absorpt_correction_T_max  0.6242
_exptl_absorpt_correction_T_min  0.2300
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    2.278
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             2124
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.799
_refine_diff_density_min         -0.912
_refine_diff_density_rms         0.165
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.021(18)
_refine_ls_extinction_coef       0.00012(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         2361
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0616
_refine_ls_R_factor_gt           0.0340
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0285P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0587
_refine_ls_wR_factor_ref         0.0665
_reflns_number_gt                1844
_reflns_number_total             2361
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b616630j.txt
_cod_data_source_block           meresnew
_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.

'_refine_ls_hydrogen_treatment' value 'MIXED' changed to
'mixed' 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      R3
_cod_database_code               7005092
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'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Re1 Re 1.3333 0.6667 -0.06199(3) 0.03210(19) Uani 1 3 d S . .
Re2 Re 1.3333 0.6667 0.44734(3) 0.0391(2) Uani 1 3 d S . .
Se1 Se 1.16310(8) 0.60861(8) 0.01791(6) 0.0390(3) Uani 1 1 d . . .
Se2 Se 1.31197(10) 0.80466(9) 0.52924(6) 0.0458(3) Uani 1 1 d . . .
B1 B 1.3333 0.6667 0.1760(11) 0.038(6) Uani 1 3 d SD . .
H10A H 1.3333 0.6667 0.2383(16) 0.045 Uiso 1 3 d SD . .
B2 B 1.3333 0.6667 0.6872(15) 0.036(5) Uani 1 3 d SD . .
H20A H 1.3333 0.6667 0.7497(19) 0.043 Uiso 1 3 d SD . .
O1 O 1.5313(7) 0.7390(7) -0.1561(4) 0.055(2) Uani 1 1 d . . .
O2 O 1.1440(8) 0.6316(9) 0.3531(5) 0.088(3) Uani 1 1 d . . .
N11 N 1.2349(7) 0.5590(7) 0.1535(4) 0.0367(19) Uani 1 1 d . . .
N12 N 1.0960(6) 0.4228(6) 0.1046(4) 0.037(2) Uani 1 1 d . . .
N21 N 1.2361(6) 0.6757(6) 0.6620(4) 0.0330(18) Uani 1 1 d . . .
N22 N 1.1152(8) 0.6908(8) 0.6036(5) 0.057(3) Uani 1 1 d . . .
C1 C 1.4558(9) 0.7125(9) -0.1196(6) 0.043(3) Uani 1 1 d . . .
C11 C 1.1685(7) 0.5275(7) 0.0956(5) 0.030(2) Uani 1 1 d . . .
C12 C 1.2024(9) 0.4716(9) 0.1980(6) 0.042(3) Uani 1 1 d . . .
H12A H 1.2351 0.4708 0.2423 0.050 Uiso 1 1 calc R . .
C13 C 1.1180(8) 0.3885(8) 0.1690(5) 0.038(3) Uani 1 1 d . . .
H13A H 1.0805 0.3196 0.1886 0.046 Uiso 1 1 calc R . .
C14 C 1.0112(8) 0.3560(8) 0.0529(6) 0.045(3) Uani 1 1 d . . .
H14A H 1.0122 0.3989 0.0118 0.068 Uiso 1 1 calc R . .
H14B H 0.9430 0.3255 0.0774 0.068 Uiso 1 1 calc R . .
H14C H 1.0225 0.2995 0.0351 0.068 Uiso 1 1 calc R . .
C2 C 1.2167(11) 0.6441(11) 0.3886(6) 0.061(4) Uani 1 1 d . . .
C21 C 1.2174(8) 0.7186(8) 0.6018(5) 0.039(2) Uani 1 1 d . . .
C22 C 1.1431(9) 0.6206(9) 0.6994(6) 0.048(3) Uani 1 1 d . . .
H22A H 1.1329 0.5811 0.7425 0.057 Uiso 1 1 calc R . .
C23 C 1.0686(9) 0.6324(11) 0.6642(7) 0.063(4) Uani 1 1 d . . .
H23A H 0.9977 0.6052 0.6788 0.076 Uiso 1 1 calc R . .
C24 C 1.0613(13) 0.7192(13) 0.5484(7) 0.085(5) Uani 1 1 d . . .
H24A H 1.1116 0.7619 0.5105 0.128 Uiso 1 1 calc R . .
H24B H 1.0324 0.7596 0.5711 0.128 Uiso 1 1 calc R . .
H24C H 1.0042 0.6551 0.5267 0.128 Uiso 1 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'
Se Se -0.0929 2.2259 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Re1 C1 91.7(4) 2_755 3_775 ?
C1 Re1 C1 91.7(4) 2_755 . ?
C1 Re1 C1 91.7(4) 3_775 . ?
C1 Re1 Se1 89.4(3) 2_755 3_775 ?
C1 Re1 Se1 178.2(3) 3_775 3_775 ?
C1 Re1 Se1 86.8(3) . 3_775 ?
C1 Re1 Se1 86.8(3) 2_755 . ?
C1 Re1 Se1 89.4(3) 3_775 . ?
C1 Re1 Se1 178.2(3) . . ?
Se1 Re1 Se1 92.09(4) 3_775 . ?
C1 Re1 Se1 178.2(4) 2_755 2_755 ?
C1 Re1 Se1 86.8(3) 3_775 2_755 ?
C1 Re1 Se1 89.4(3) . 2_755 ?
Se1 Re1 Se1 92.09(4) 3_775 2_755 ?
Se1 Re1 Se1 92.09(4) . 2_755 ?
C2 Re2 C2 91.1(5) . 3_775 ?
C2 Re2 C2 91.1(5) . 2_755 ?
C2 Re2 C2 91.1(5) 3_775 2_755 ?
C2 Re2 Se2 90.9(4) . . ?
C2 Re2 Se2 86.9(4) 3_775 . ?
C2 Re2 Se2 177.2(4) 2_755 . ?
C2 Re2 Se2 86.9(4) . 2_755 ?
C2 Re2 Se2 177.2(4) 3_775 2_755 ?
C2 Re2 Se2 90.9(4) 2_755 2_755 ?
Se2 Re2 Se2 91.15(4) . 2_755 ?
C2 Re2 Se2 177.2(4) . 3_775 ?
C2 Re2 Se2 90.9(4) 3_775 3_775 ?
C2 Re2 Se2 86.9(4) 2_755 3_775 ?
Se2 Re2 Se2 91.15(4) . 3_775 ?
Se2 Re2 Se2 91.15(4) 2_755 3_775 ?
C11 Se1 Re1 107.1(3) . . ?
C21 Se2 Re2 102.6(3) . . ?
N11 B1 N11 113.3(6) 3_775 . ?
N11 B1 N11 113.3(6) 3_775 2_755 ?
N11 B1 N11 113.3(6) . 2_755 ?
N21 B2 N21 111.6(9) . 3_775 ?
N21 B2 N21 111.6(9) . 2_755 ?
N21 B2 N21 111.6(9) 3_775 2_755 ?
C11 N11 C12 106.9(9) . . ?
C11 N11 B1 133.6(9) . . ?
C12 N11 B1 119.4(9) . . ?
C11 N12 C13 108.6(8) . . ?
C11 N12 C14 126.0(8) . . ?
C13 N12 C14 125.4(8) . . ?
C21 N21 C22 107.9(9) . . ?
C21 N21 B2 132.8(11) . . ?
C22 N21 B2 118.7(10) . . ?
C21 N22 C23 110.1(10) . . ?
C21 N22 C24 125.0(11) . . ?
C23 N22 C24 124.9(11) . . ?
O1 C1 Re1 178.7(10) . . ?
N11 C11 N12 108.0(8) . . ?
N11 C11 Se1 128.9(7) . . ?
N12 C11 Se1 122.9(7) . . ?
C13 C12 N11 109.8(10) . . ?
C12 C13 N12 106.8(9) . . ?
O2 C2 Re2 178.6(12) . . ?
N22 C21 N21 106.9(9) . . ?
N22 C21 Se2 123.9(8) . . ?
N21 C21 Se2 129.2(8) . . ?
C23 C22 N21 108.2(10) . . ?
C22 C23 N22 106.8(10) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re1 C1 1.878(12) 2_755 ?
Re1 C1 1.878(12) 3_775 ?
Re1 C1 1.878(12) . ?
Re1 Se1 2.6203(11) 3_775 ?
Re1 Se1 2.6203(11) . ?
Re1 Se1 2.6203(11) 2_755 ?
Re2 C2 1.890(13) . ?
Re2 C2 1.890(13) 3_775 ?
Re2 C2 1.890(13) 2_755 ?
Re2 Se2 2.6400(12) . ?
Re2 Se2 2.6400(12) 2_755 ?
Re2 Se2 2.6400(12) 3_775 ?
Se1 C11 1.870(9) . ?
Se2 C21 1.867(10) . ?
B1 N11 1.557(10) 3_775 ?
B1 N11 1.557(10) . ?
B1 N11 1.557(10) 2_755 ?
B2 N21 1.552(11) . ?
B2 N21 1.552(11) 3_775 ?
B2 N21 1.552(11) 2_755 ?
O1 C1 1.171(12) . ?
O2 C2 1.173(14) . ?
N11 C11 1.347(12) . ?
N11 C12 1.377(13) . ?
N12 C11 1.359(11) . ?
N12 C13 1.373(11) . ?
N12 C14 1.468(12) . ?
N21 C21 1.356(11) . ?
N21 C22 1.360(13) . ?
N22 C21 1.329(13) . ?
N22 C23 1.351(15) . ?
N22 C24 1.456(14) . ?
C12 C13 1.327(14) . ?
C22 C23 1.341(16) . ?
