#------------------------------------------------------------------------------
#$Date: 2017-01-04 16:40:11 +0200 (Wed, 04 Jan 2017) $
#$Revision: 189832 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/81/4308183.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_4308183
loop_
_publ_author_name
'Adam P. Forshaw'
'Ranko P. Bontchev'
'Jeremy M. Smith'
_publ_section_title
;
Oxidation of the Tris(carbene)borate Complex PhB(MeIm)3MnI(CO)3 to
MnIV[PhB(MeIm)3]2(OTf)2
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3792
_journal_page_last               3794
_journal_paper_doi               10.1021/ic070187w
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum
'C8.44 H8.89 B0.44 F1.33 Mn0.22 N2.67 O1.33 S0.44'
_chemical_formula_weight         225.67
_chemical_name_systematic
;
 Bis(phenyltris(1-methyl-imidazol-2-ylidene)borato)maganese(iv) triflate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2bc'
_symmetry_space_group_name_H-M   'P 1 1 21/b'
_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                 90.000(4)
_cell_angle_gamma                64.280(2)
_cell_formula_units_Z            9
_cell_length_a                   12.8947(5)
_cell_length_b                   13.5128(5)
_cell_length_c                   13.9914(5)
_cell_measurement_temperature    293(2)
_cell_volume                     2196.38(15)
_computing_structure_refinement  'shelxl-97 (sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0211
_diffrn_reflns_av_sigmaI/netI    0.0122
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            27746
_diffrn_reflns_theta_full        23.50
_diffrn_reflns_theta_max         23.50
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    0.482
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1042
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.625
_refine_diff_density_min         -0.486
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       0.0050(9)
_refine_ls_extinction_expression fc^*^=kfc[1+0.001xfc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     shelxl
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     305
_refine_ls_number_reflns         3247
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0404
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(fo²)+(0.0704p)²+2.7008p] where p=(fo²+2fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1132
_refine_ls_wR_factor_ref         0.1232
_reflns_number_gt                3046
_reflns_number_total             3247
_reflns_threshold_expression     >2sigma(i)
_cod_data_source_file            ic070187w-file004.cif
_cod_data_source_block           b
_cod_depositor_comments
;
 Changing the capitalization of '_atom_type_symbol' data item
 values and the values of related data items (e. g. _atom_site_type_symbol).
 Updating the _chemical_formula_sum data item value.

 Antanas Vaitkus,
 2017-01-04

The following automatic conversions were performed:
'_refine_ls_structure_factor_coef' value 'fsqd' changed to 'Fsqd'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_atom_site_adp_type' value 'uani' changed to 'Uani'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (34
times).

'_atom_site_adp_type' value 'uiso' changed to 'Uiso' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (20
times).

'_atom_site_refinement_flags' value 's' changed to 'S' according
to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_atom_site_refinement_flags' value 'r' changed to 'R'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (20 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        2196.38(14)
_cod_original_sg_symbol_H-M      'P 1 21/n 1'
_cod_original_formula_sum
'c8.44 h8.89 b0.44 f1.33 mn0.22 n2.67 o1.33 s0.44'
_cod_database_code               4308183
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y+1/2, z+1/2'
'-x, -y, -z'
'x, y-1/2, -z-1/2'
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
mn1 Mn 1.0000 0.0000 1.0000 0.0187(2) Uani 1 2 d S . .
b1 B 0.7761(3) -0.0227(2) 1.0737(2) 0.0235(6) Uani 1 1 d . . .
n11 N 0.83942(18) 0.01520(17) 1.15194(15) 0.0229(5) Uani 1 1 d . . .
n12 N 0.9642(2) 0.06154(18) 1.21653(16) 0.0273(5) Uani 1 1 d . . .
c11 C 0.9340(2) 0.0302(2) 1.13383(18) 0.0222(6) Uani 1 1 d . . .
c12 C 0.8109(3) 0.0369(2) 1.2472(2) 0.0315(7) Uani 1 1 d . . .
h12 H 0.7489 0.0328 1.2779 0.038 Uiso 1 1 calc R . .
c13 C 0.8888(3) 0.0649(2) 1.2875(2) 0.0342(7) Uani 1 1 d . . .
h13 H 0.8914 0.0832 1.3512 0.041 Uiso 1 1 calc R . .
c14 C 1.0602(3) 0.0897(3) 1.2330(2) 0.0402(7) Uani 1 1 d . . .
h14a H 1.0614 0.1086 1.2990 0.060 Uiso 1 1 calc R . .
h14b H 1.0511 0.1511 1.1935 0.060 Uiso 1 1 calc R . .
h14c H 1.1313 0.0279 1.2173 0.060 Uiso 1 1 calc R . .
n21 N 0.75052(19) 0.05938(18) 0.98821(15) 0.0228(5) Uani 1 1 d . . .
n22 N 0.78721(19) 0.15043(18) 0.87660(15) 0.0255(5) Uani 1 1 d . . .
c21 C 0.8340(2) 0.0827(2) 0.95183(18) 0.0223(6) Uani 1 1 d . . .
c22 C 0.6532(2) 0.1090(2) 0.9332(2) 0.0314(7) Uani 1 1 d . . .
h22 H 0.5842 0.1039 0.9421 0.038 Uiso 1 1 calc R . .
c23 C 0.6755(2) 0.1666(2) 0.8642(2) 0.0338(7) Uani 1 1 d . . .
h23 H 0.6248 0.2092 0.8172 0.041 Uiso 1 1 calc R . .
c24 C 0.8408(3) 0.2037(2) 0.8168(2) 0.0318(7) Uani 1 1 d . . .
h24a H 0.7873 0.2470 0.7687 0.048 Uiso 1 1 calc R . .
h24b H 0.9081 0.1488 0.7867 0.048 Uiso 1 1 calc R . .
h24c H 0.8623 0.2504 0.8556 0.048 Uiso 1 1 calc R . .
n31 N 0.87057(18) -0.13304(17) 1.03214(15) 0.0222(5) Uani 1 1 d . . .
n32 N 1.03293(19) -0.24104(17) 0.96724(16) 0.0259(5) Uani 1 1 d . . .
c31 C 0.9722(2) -0.1385(2) 1.00194(17) 0.0220(6) Uani 1 1 d . . .
c32 C 0.8665(3) -0.2310(2) 1.0122(2) 0.0298(7) Uani 1 1 d . . .
h32 H 0.8046 -0.2473 1.0238 0.036 Uiso 1 1 calc R . .
c33 C 0.9674(3) -0.2986(2) 0.9732(2) 0.0327(7) Uani 1 1 d . . .
h33 H 0.9891 -0.3707 0.9537 0.039 Uiso 1 1 calc R . .
c34 C 1.1493(2) -0.2880(2) 0.9283(2) 0.0344(7) Uani 1 1 d . . .
h34a H 1.1706 -0.3626 0.9091 0.052 Uiso 1 1 calc R . .
h34b H 1.2019 -0.2866 0.9762 0.052 Uiso 1 1 calc R . .
h34c H 1.1520 -0.2459 0.8739 0.052 Uiso 1 1 calc R . .
c41 C 0.6676(2) -0.0290(2) 1.1233(2) 0.0284(6) Uani 1 1 d . . .
c42 C 0.5620(3) 0.0642(3) 1.1313(2) 0.0370(7) Uani 1 1 d . . .
h42 H 0.5516 0.1279 1.0990 0.044 Uiso 1 1 calc R . .
c43 C 0.4731(3) 0.0639(3) 1.1859(2) 0.0466(8) Uani 1 1 d . . .
h43 H 0.4034 0.1265 1.1887 0.056 Uiso 1 1 calc R . .
c44 C 0.4868(3) -0.0282(3) 1.2359(2) 0.0490(9) Uani 1 1 d . . .
h44 H 0.4267 -0.0281 1.2727 0.059 Uiso 1 1 calc R . .
c45 C 0.5901(3) -0.1208(3) 1.2313(2) 0.0462(9) Uani 1 1 d . . .
h45 H 0.6001 -0.1835 1.2653 0.055 Uiso 1 1 calc R . .
c46 C 0.6786(3) -0.1206(3) 1.1762(2) 0.0364(7) Uani 1 1 d . . .
h46 H 0.7480 -0.1836 1.1743 0.044 Uiso 1 1 calc R . .
s1 S 0.26585(6) 0.43254(6) 1.06517(5) 0.0323(2) Uani 1 1 d . . .
o1 O 0.1744(2) 0.45119(19) 0.99955(16) 0.0439(6) Uani 1 1 d . . .
o2 O 0.2622(2) 0.53037(19) 1.10755(17) 0.0483(6) Uani 1 1 d . . .
o3 O 0.2919(3) 0.3436(2) 1.12980(19) 0.0663(8) Uani 1 1 d . . .
c1 C 0.3915(3) 0.3863(3) 0.9890(2) 0.0475(9) Uani 1 1 d . . .
f1 F 0.48761(17) 0.3573(2) 1.03839(18) 0.0683(7) Uani 1 1 d . . .
f2 F 0.4000(2) 0.2996(2) 0.9383(2) 0.0893(9) Uani 1 1 d . . .
f3 F 0.3839(2) 0.4636(2) 0.92706(17) 0.0766(7) 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'
O O 0.0106 0.0060 'international tables vol c tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'international tables vol c tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'international tables vol c tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 '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'
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'
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
c11 mn1 c11 180.000(1) 3_757 . ?
c11 mn1 c21 86.91(10) 3_757 3_757 ?
c11 mn1 c21 93.09(10) . 3_757 ?
c11 mn1 c21 93.09(10) 3_757 . ?
c11 mn1 c21 86.91(10) . . ?
c21 mn1 c21 180.000(1) 3_757 . ?
c11 mn1 c31 86.95(10) 3_757 3_757 ?
c11 mn1 c31 93.05(10) . 3_757 ?
c21 mn1 c31 86.97(10) 3_757 3_757 ?
c21 mn1 c31 93.03(10) . 3_757 ?
c11 mn1 c31 93.05(10) 3_757 . ?
c11 mn1 c31 86.95(10) . . ?
c21 mn1 c31 93.03(10) 3_757 . ?
c21 mn1 c31 86.97(10) . . ?
c31 mn1 c31 180.0 3_757 . ?
n21 b1 n31 103.2(2) . . ?
n21 b1 n11 106.3(2) . . ?
n31 b1 n11 105.5(2) . . ?
n21 b1 c41 116.7(2) . . ?
n31 b1 c41 116.5(2) . . ?
n11 b1 c41 107.7(2) . . ?
c11 n11 c12 109.0(2) . . ?
c11 n11 b1 123.3(2) . . ?
c12 n11 b1 127.7(2) . . ?
c11 n12 c13 109.4(2) . . ?
c11 n12 c14 127.6(2) . . ?
c13 n12 c14 122.9(2) . . ?
n11 c11 n12 106.9(2) . . ?
n11 c11 mn1 118.30(18) . . ?
n12 c11 mn1 134.76(19) . . ?
c13 c12 n11 107.6(2) . . ?
c12 c13 n12 107.0(2) . . ?
c21 n21 c22 109.1(2) . . ?
c21 n21 b1 120.7(2) . . ?
c22 n21 b1 129.9(2) . . ?
c21 n22 c23 109.6(2) . . ?
c21 n22 c24 127.8(2) . . ?
c23 n22 c24 122.6(2) . . ?
n21 c21 n22 106.6(2) . . ?
n21 c21 mn1 119.99(18) . . ?
n22 c21 mn1 132.66(19) . . ?
c23 c22 n21 107.8(2) . . ?
c22 c23 n22 106.9(2) . . ?
c31 n31 c32 109.0(2) . . ?
c31 n31 b1 120.2(2) . . ?
c32 n31 b1 130.6(2) . . ?
c31 n32 c33 109.5(2) . . ?
c31 n32 c34 127.6(2) . . ?
c33 n32 c34 123.0(2) . . ?
n31 c31 n32 106.6(2) . . ?
n31 c31 mn1 120.28(18) . . ?
n32 c31 mn1 132.64(19) . . ?
c33 c32 n31 107.9(2) . . ?
c32 c33 n32 107.0(2) . . ?
c46 c41 c42 116.1(3) . . ?
c46 c41 b1 121.6(3) . . ?
c42 c41 b1 121.3(2) . . ?
c43 c42 c41 121.8(3) . . ?
c44 c43 c42 120.4(3) . . ?
c43 c44 c45 119.6(3) . . ?
c44 c45 c46 119.9(3) . . ?
c45 c46 c41 122.2(3) . . ?
o3 s1 o1 115.60(16) . . ?
o3 s1 o2 114.70(17) . . ?
o1 s1 o2 114.18(14) . . ?
o3 s1 c1 103.62(17) . . ?
o1 s1 c1 103.24(15) . . ?
o2 s1 c1 103.22(16) . . ?
f1 c1 f3 108.4(3) . . ?
f1 c1 f2 107.9(3) . . ?
f3 c1 f2 107.1(3) . . ?
f1 c1 s1 112.2(2) . . ?
f3 c1 s1 111.3(2) . . ?
f2 c1 s1 109.7(3) . . ?
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
mn1 c11 2.024(3) 3_757 ?
mn1 c11 2.024(3) . ?
mn1 c21 2.051(3) 3_757 ?
mn1 c21 2.051(3) . ?
mn1 c31 2.053(3) 3_757 ?
mn1 c31 2.053(3) . ?
b1 n21 1.565(4) . ?
b1 n31 1.571(4) . ?
b1 n11 1.578(4) . ?
b1 c41 1.597(4) . ?
n11 c11 1.344(3) . ?
n11 c12 1.380(4) . ?
n12 c11 1.347(3) . ?
n12 c13 1.376(4) . ?
n12 c14 1.463(4) . ?
c12 c13 1.343(4) . ?
n21 c21 1.346(3) . ?
n21 c22 1.373(4) . ?
n22 c21 1.353(3) . ?
n22 c23 1.371(4) . ?
n22 c24 1.459(3) . ?
c22 c23 1.347(4) . ?
n31 c31 1.349(3) . ?
n31 c32 1.376(4) . ?
n32 c31 1.352(3) . ?
n32 c33 1.377(4) . ?
n32 c34 1.458(4) . ?
c32 c33 1.340(4) . ?
c41 c46 1.395(4) . ?
c41 c42 1.402(4) . ?
c42 c43 1.379(4) . ?
c43 c44 1.370(5) . ?
c44 c45 1.378(5) . ?
c45 c46 1.379(4) . ?
s1 o3 1.422(3) . ?
s1 o1 1.428(2) . ?
s1 o2 1.431(2) . ?
s1 c1 1.809(4) . ?
c1 f1 1.321(4) . ?
c1 f3 1.327(4) . ?
c1 f2 1.333(4) . ?
