#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:00:22 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180164 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/60/7106076.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_7106076
loop_
_publ_author_name
'Ahmed Al-Harbi'
'Wesley Sattler'
'Aaron Sattler'
'Gerard Parkin'
_publ_section_title
;
 Synthesis and Structural Characterization of
 Tris(2-oxo-1-t-butylimidazolyl) and Tris(2-oxo-1-methylbenzimidazolyl)
 hydroborato Complexes: A New Class of Tripodal Oxygen Donor Ligand
;
_journal_name_full               Chem.Commun.
_journal_page_first              3123
_journal_paper_doi               10.1039/c0cc03943h
_journal_volume                  47
_journal_year                    2011
_chemical_formula_sum            'C51 H50 B2 Cl6 I2 N12 O6 Zn2'
_chemical_formula_weight         1545.89
_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-97
_cell_angle_alpha                96.785(11)
_cell_angle_beta                 103.212(11)
_cell_angle_gamma                113.522(8)
_cell_formula_units_Z            1
_cell_length_a                   9.361(5)
_cell_length_b                   11.221(7)
_cell_length_c                   17.165(13)
_cell_measurement_reflns_used    6614
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.02
_cell_measurement_theta_min      2.13
_cell_volume                     1564.5(18)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0531
_diffrn_reflns_av_sigmaI/netI    0.0751
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            24328
_diffrn_reflns_theta_full        30.15
_diffrn_reflns_theta_max         30.15
_diffrn_reflns_theta_min         1.25
_exptl_absorpt_coefficient_mu    2.065
_exptl_absorpt_correction_T_max  0.9599
_exptl_absorpt_correction_T_min  0.7897
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.641
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             766
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.376
_refine_diff_density_min         -1.187
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     368
_refine_ls_number_reflns         9138
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.1108
_refine_ls_R_factor_gt           0.0520
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0531P)²+1.0111P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1122
_refine_ls_wR_factor_ref         0.1335
_reflns_number_gt                5194
_reflns_number_total             9138
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CC03943H.TXT
_cod_data_source_block           znbtos10
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'EMPIRICAL'
changed to 'empirical' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7106076
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_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
Zn Zn 0.35446(6) 3.03391(5) 0.26116(3) 0.03261(13) Uani 1 1 d . . .
I I 0.39554(4) 2.83098(3) 0.27450(2) 0.05111(12) Uani 1 1 d . . .
B B 0.3246(6) 3.3310(5) 0.2400(3) 0.0284(10) Uani 1 1 d . . .
H1 H 0.312(5) 3.420(4) 0.232(3) 0.034 Uiso 1 1 d . . .
O1 O 0.1330(3) 3.0236(3) 0.22761(17) 0.0330(6) Uani 1 1 d . . .
O2 O 0.4536(4) 3.1823(3) 0.35902(18) 0.0379(7) Uani 1 1 d . . .
O3 O 0.4516(4) 3.1297(3) 0.18268(19) 0.0363(7) Uani 1 1 d . . .
N11 N 0.1770(4) 3.2143(3) 0.1737(2) 0.0275(7) Uani 1 1 d . . .
N12 N -0.0446(4) 3.0235(4) 0.1105(2) 0.0342(8) Uani 1 1 d . . .
N21 N 0.3247(4) 3.3198(3) 0.3293(2) 0.0290(7) Uani 1 1 d . . .
N22 N 0.3727(4) 3.2818(3) 0.4539(2) 0.0346(8) Uani 1 1 d . . .
N31 N 0.4893(4) 3.3487(3) 0.2276(2) 0.0285(7) Uani 1 1 d . . .
N32 N 0.6895(4) 3.3166(4) 0.1962(2) 0.0367(8) Uani 1 1 d . . .
C11 C 0.0937(5) 3.0841(4) 0.1755(3) 0.0298(9) Uani 1 1 d . . .
C14 C 0.0894(5) 3.2342(4) 0.1026(2) 0.0331(9) Uani 1 1 d . . .
C15 C 0.1216(7) 3.3468(5) 0.0707(3) 0.0452(12) Uani 1 1 d . . .
H13A H 0.2152 3.4290 0.0977 0.054 Uiso 1 1 calc R . .
C16 C 0.0101(8) 3.3333(6) -0.0024(3) 0.0593(15) Uani 1 1 d . . .
H14A H 0.0294 3.4079 -0.0266 0.071 Uiso 1 1 calc R . .
C17 C -0.1265(8) 3.2162(7) -0.0408(3) 0.0639(17) Uani 1 1 d . . .
H15A H -0.1997 3.2124 -0.0907 0.077 Uiso 1 1 calc R . .
C18 C -0.1622(7) 3.1022(6) -0.0094(3) 0.0515(13) Uani 1 1 d . . .
H16A H -0.2575 3.0208 -0.0359 0.062 Uiso 1 1 calc R . .
C13 C -0.0486(5) 3.1156(4) 0.0633(3) 0.0355(10) Uani 1 1 d . . .
C12 C -0.1673(5) 2.8871(5) 0.0947(3) 0.0445(12) Uani 1 1 d . . .
H18A H -0.1248 2.8395 0.1307 0.067 Uiso 1 1 calc R . .
H18B H -0.1948 2.8424 0.0371 0.067 Uiso 1 1 calc R . .
H18C H -0.2656 2.8870 0.1057 0.067 Uiso 1 1 calc R . .
C21 C 0.3865(5) 3.2549(4) 0.3780(3) 0.0305(9) Uani 1 1 d . . .
C24 C 0.2696(5) 3.3923(4) 0.3774(2) 0.0296(9) Uani 1 1 d . . .
C25 C 0.1986(5) 3.4762(4) 0.3595(3) 0.0372(10) Uani 1 1 d . . .
H23A H 0.1758 3.4924 0.3061 0.045 Uiso 1 1 calc R . .
C26 C 0.1615(6) 3.5361(5) 0.4224(3) 0.0454(12) Uani 1 1 d . . .
H24A H 0.1123 3.5944 0.4119 0.054 Uiso 1 1 calc R . .
C27 C 0.1952(6) 3.5121(5) 0.5006(3) 0.0503(13) Uani 1 1 d . . .
H25A H 0.1692 3.5547 0.5427 0.060 Uiso 1 1 calc R . .
C28 C 0.2647(5) 3.4287(5) 0.5181(3) 0.0424(11) Uani 1 1 d . . .
H26A H 0.2867 3.4120 0.5715 0.051 Uiso 1 1 calc R . .
C23 C 0.3023(5) 3.3689(4) 0.4556(3) 0.0346(10) Uani 1 1 d . . .
C22 C 0.4188(6) 3.2235(5) 0.5212(3) 0.0504(13) Uani 1 1 d . . .
H28A H 0.4566 3.1589 0.5020 0.076 Uiso 1 1 calc R . .
H28B H 0.3240 3.1781 0.5400 0.076 Uiso 1 1 calc R . .
H28C H 0.5069 3.2944 0.5669 0.076 Uiso 1 1 calc R . .
C31 C 0.5352(5) 3.2551(4) 0.2010(3) 0.0315(9) Uani 1 1 d . . .
C34 C 0.6205(5) 3.4743(4) 0.2398(2) 0.0302(9) Uani 1 1 d . . .
C35 C 0.6368(6) 3.6015(4) 0.2648(3) 0.0378(10) Uani 1 1 d . . .
H33A H 0.5511 3.6155 0.2785 0.045 Uiso 1 1 calc R . .
C36 C 0.7816(6) 3.7080(5) 0.2694(3) 0.0511(13) Uani 1 1 d . . .
H34A H 0.7955 3.7967 0.2864 0.061 Uiso 1 1 calc R . .
C37 C 0.9075(6) 3.6872(5) 0.2496(4) 0.0572(15) Uani 1 1 d . . .
H35A H 1.0065 3.7621 0.2540 0.069 Uiso 1 1 calc R . .
C38 C 0.8911(6) 3.5603(5) 0.2238(3) 0.0492(13) Uani 1 1 d . . .
H36A H 0.9761 3.5459 0.2093 0.059 Uiso 1 1 calc R . .
C33 C 0.7455(5) 3.4541(4) 0.2198(3) 0.0343(10) Uani 1 1 d . . .
C32 C 0.7763(6) 3.2470(5) 0.1679(4) 0.0545(14) Uani 1 1 d . . .
H38A H 0.7100 3.1503 0.1575 0.082 Uiso 1 1 calc R . .
H38B H 0.8806 3.2736 0.2101 0.082 Uiso 1 1 calc R . .
H38C H 0.7969 3.2701 0.1169 0.082 Uiso 1 1 calc R . .
C41 C 0.1524(9) 3.8401(8) 0.5959(5) 0.101(3) Uani 1 1 d . . .
H41A H 0.1068 3.7436 0.5951 0.121 Uiso 1 1 calc R . .
H41B H 0.2722 3.8798 0.6217 0.121 Uiso 1 1 calc R . .
Cl41 Cl 0.0702(2) 3.91492(17) 0.65363(14) 0.0953(6) Uani 1 1 d . . .
Cl42 Cl 0.1095(4) 3.8604(2) 0.49145(17) 0.1345(10) Uani 1 1 d . . .
C51 C 0.428(2) 2.4841(17) -0.0455(11) 0.1105(10) Uiso 0.50 1 d PD A -1
H51A H 0.3159 2.4121 -0.0734 0.133 Uiso 0.50 1 calc PR A -1
H51B H 0.4814 2.5105 -0.0882 0.133 Uiso 0.50 1 calc PR A -1
Cl51 Cl 0.5357(6) 2.4248(5) 0.0205(3) 0.1105(10) Uiso 0.50 1 d PD A -1
Cl52 Cl 0.4145(6) 2.6269(5) 0.0084(3) 0.1105(10) Uiso 0.50 1 d PD A -1
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'
Zn Zn 0.2839 1.4301 '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'
Cl Cl 0.1484 0.1585 '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
O2 Zn O1 99.06(12) . . ?
O2 Zn O3 99.54(14) . . ?
O1 Zn O3 101.31(12) . . ?
O2 Zn I 117.52(9) . . ?
O1 Zn I 121.03(8) . . ?
O3 Zn I 114.85(9) . . ?
H1 B N31 108(2) . . ?
H1 B N11 106(2) . . ?
N31 B N11 112.3(3) . . ?
H1 B N21 106(2) . . ?
N31 B N21 110.8(3) . . ?
N11 B N21 113.1(3) . . ?
C11 O1 Zn 121.7(3) . . ?
C21 O2 Zn 123.9(3) . . ?
C31 O3 Zn 121.7(3) . . ?
C11 N11 C14 106.9(3) . . ?
C11 N11 B 130.0(3) . . ?
C14 N11 B 122.5(3) . . ?
C11 N12 C13 108.3(4) . . ?
C11 N12 C12 125.2(4) . . ?
C13 N12 C12 126.5(4) . . ?
C21 N21 C24 107.1(3) . . ?
C21 N21 B 129.9(3) . . ?
C24 N21 B 122.8(3) . . ?
C21 N22 C23 108.6(3) . . ?
C21 N22 C22 125.1(4) . . ?
C23 N22 C22 126.3(4) . . ?
C31 N31 C34 107.3(3) . . ?
C31 N31 B 129.5(3) . . ?
C34 N31 B 123.1(3) . . ?
C31 N32 C33 109.0(3) . . ?
C31 N32 C32 124.3(4) . . ?
C33 N32 C32 126.7(4) . . ?
O1 C11 N12 122.6(4) . . ?
O1 C11 N11 127.7(4) . . ?
N12 C11 N11 109.7(4) . . ?
C13 C14 C15 121.1(4) . . ?
C13 C14 N11 108.2(4) . . ?
C15 C14 N11 130.7(4) . . ?
C16 C15 C14 116.6(5) . . ?
C17 C16 C15 122.2(5) . . ?
C16 C17 C18 122.2(5) . . ?
C13 C18 C17 115.4(5) . . ?
C14 C13 C18 122.5(5) . . ?
C14 C13 N12 106.8(4) . . ?
C18 C13 N12 130.7(5) . . ?
O2 C21 N22 123.0(4) . . ?
O2 C21 N21 127.0(4) . . ?
N22 C21 N21 110.0(4) . . ?
C25 C24 C23 120.9(4) . . ?
C25 C24 N21 131.8(4) . . ?
C23 C24 N21 107.3(4) . . ?
C24 C25 C26 117.6(4) . . ?
C25 C26 C27 121.0(5) . . ?
C28 C27 C26 121.3(4) . . ?
C27 C28 C23 117.9(5) . . ?
N22 C23 C28 131.6(4) . . ?
N22 C23 C24 107.1(4) . . ?
C28 C23 C24 121.3(4) . . ?
O3 C31 N31 127.2(4) . . ?
O3 C31 N32 123.6(4) . . ?
N31 C31 N32 109.2(4) . . ?
C35 C34 C33 120.9(4) . . ?
C35 C34 N31 131.0(4) . . ?
C33 C34 N31 108.1(4) . . ?
C34 C35 C36 118.0(5) . . ?
C35 C36 C37 120.9(5) . . ?
C38 C37 C36 121.3(5) . . ?
C37 C38 C33 117.2(5) . . ?
C34 C33 C38 121.7(4) . . ?
C34 C33 N32 106.4(4) . . ?
C38 C33 N32 131.9(4) . . ?
Cl41 C41 Cl42 111.7(4) . . ?
Cl51 C51 Cl52 111.6(11) . . ?
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
Zn O2 1.962(3) . ?
Zn O1 1.972(3) . ?
Zn O3 1.979(3) . ?
Zn I 2.4834(14) . ?
B H1 1.07(4) . ?
B N31 1.542(6) . ?
B N11 1.550(6) . ?
B N21 1.553(6) . ?
O1 C11 1.260(5) . ?
O2 C21 1.267(5) . ?
O3 C31 1.263(5) . ?
N11 C11 1.362(5) . ?
N11 C14 1.402(5) . ?
N12 C11 1.357(5) . ?
N12 C13 1.393(6) . ?
N12 C12 1.446(6) . ?
N21 C21 1.351(5) . ?
N21 C24 1.407(5) . ?
N22 C21 1.349(5) . ?
N22 C23 1.381(6) . ?
N22 C22 1.458(6) . ?
N31 C31 1.354(5) . ?
N31 C34 1.403(5) . ?
N32 C31 1.357(5) . ?
N32 C33 1.389(5) . ?
N32 C32 1.451(6) . ?
C14 C13 1.382(6) . ?
C14 C15 1.386(6) . ?
C15 C16 1.385(7) . ?
C16 C17 1.365(8) . ?
C17 C18 1.395(8) . ?
C18 C13 1.390(6) . ?
C24 C25 1.377(6) . ?
C24 C23 1.386(6) . ?
C25 C26 1.387(6) . ?
C26 C27 1.390(7) . ?
C27 C28 1.361(7) . ?
C28 C23 1.384(6) . ?
C34 C35 1.377(6) . ?
C34 C33 1.384(6) . ?
C35 C36 1.381(7) . ?
C36 C37 1.394(8) . ?
C37 C38 1.376(7) . ?
C38 C33 1.387(6) . ?
C41 Cl41 1.716(8) . ?
C41 Cl42 1.808(9) . ?
C51 Cl51 1.716(12) . ?
C51 Cl52 1.816(14) . ?
