#------------------------------------------------------------------------------
#$Date: 2016-03-24 17:08:07 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179678 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/00/7000046.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_7000046
loop_
_publ_author_name
'Graham, Leigh A.'
'Fout, Alison R.'
'Kuehne, Karl R.'
'White, Jennifer L.'
'Mookherji, Bhaskar'
'Marks, Fred M.'
'Yap, Glenn P. A.'
'Zakharov, Lev N.'
'Rheingold, Arnold L.'
'Rabinovich, Daniel'
_publ_section_title
;
 Manganese(I) poly(mercaptoimidazolyl)borate complexes: spectroscopic
 and structural characterization of Mn...H-B interactions in solution
 and in the solid state.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              171
_journal_page_last               180
_journal_paper_doi               10.1039/b412280a
_journal_year                    2005
_chemical_formula_sum            'C17 H24 B Mn N4 O3 S2'
_chemical_formula_weight         462.27
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 117.2630(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.7829(11)
_cell_length_b                   7.2140(4)
_cell_length_c                   18.8722(12)
_cell_measurement_reflns_used    5284
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      28.15
_cell_measurement_theta_min      2.17
_cell_volume                     2152.1(2)
_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      213(2)
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.955
_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  0.0220
_diffrn_reflns_av_sigmaI/netI    0.0238
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            15025
_diffrn_reflns_theta_full        28.15
_diffrn_reflns_theta_max         28.15
_diffrn_reflns_theta_min         1.30
_exptl_absorpt_coefficient_mu    0.832
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.811
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.415
_refine_diff_density_min         -0.735
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         5043
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0418
_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)+(0.0489P)²+1.8617P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1033
_refine_ls_wR_factor_ref         0.1066
_reflns_number_gt                4563
_reflns_number_total             5043
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b412280a.txt
_cod_data_source_block           drab58
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 'Multi-scan' changed
to 'multi-scan' 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      P2(1)/n
_cod_database_code               7000046
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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 -0.038908(19) 0.47222(4) 0.190936(18) 0.03074(10) Uani 1 1 d . . .
S1 S -0.05576(5) 0.39275(7) 0.30520(4) 0.04539(16) Uani 1 1 d . . .
S2 S 0.10350(4) 0.37968(9) 0.25293(4) 0.04973(18) Uani 1 1 d . . .
B1 B 0.02659(15) 0.7713(3) 0.28624(14) 0.0312(4) Uani 1 1 d . . .
N1 N -0.02533(11) 0.7572(2) 0.33274(11) 0.0312(4) Uani 1 1 d . . .
N2 N -0.10129(11) 0.6514(2) 0.38791(11) 0.0334(4) Uani 1 1 d . . .
N3 N 0.11822(10) 0.7012(2) 0.33339(10) 0.0287(3) Uani 1 1 d . . .
N4 N 0.24011(10) 0.5612(2) 0.36959(10) 0.0293(3) Uani 1 1 d . . .
O1 O -0.02840(19) 0.6007(3) 0.04789(14) 0.0798(7) Uani 1 1 d . . .
O2 O -0.21844(13) 0.5720(3) 0.11106(18) 0.0860(8) Uani 1 1 d . . .
O3 O -0.08826(12) 0.0976(3) 0.12410(11) 0.0532(5) Uani 1 1 d . . .
C1 C -0.06199(13) 0.6043(3) 0.34343(12) 0.0308(4) Uani 1 1 d . . .
C2 C -0.04226(15) 0.9036(3) 0.37039(15) 0.0383(5) Uani 1 1 d . . .
C3 C -0.08839(15) 0.8396(3) 0.40431(15) 0.0406(5) Uani 1 1 d . . .
C4 C -0.15879(14) 0.5317(3) 0.40727(14) 0.0383(5) Uani 1 1 d . . .
C5 C -0.1791(2) 0.6323(5) 0.4675(2) 0.0584(8) Uani 1 1 d . . .
C6 C -0.23922(18) 0.4991(5) 0.3301(2) 0.0574(7) Uani 1 1 d . . .
C7 C -0.11384(17) 0.3517(4) 0.44582(17) 0.0432(5) Uani 1 1 d . . .
C8 C 0.15536(12) 0.5506(3) 0.32099(12) 0.0295(4) Uani 1 1 d . . .
C9 C 0.18079(14) 0.8076(3) 0.39105(13) 0.0364(5) Uani 1 1 d . . .
C10 C 0.25513(14) 0.7232(3) 0.41338(13) 0.0365(5) Uani 1 1 d . . .
C11 C 0.30734(12) 0.4279(3) 0.37414(12) 0.0316(4) Uani 1 1 d . . .
C12 C 0.29294(16) 0.2412(3) 0.40339(16) 0.0421(5) Uani 1 1 d . . .
C13 C 0.30552(16) 0.4129(4) 0.29282(15) 0.0393(5) Uani 1 1 d . . .
C14 C 0.39365(15) 0.5039(4) 0.43301(17) 0.0474(6) Uani 1 1 d . . .
C15 C -0.02994(17) 0.5473(4) 0.10438(16) 0.0479(6) Uani 1 1 d . . .
C16 C -0.14787(15) 0.5380(3) 0.14349(17) 0.0470(6) Uani 1 1 d . . .
C17 C -0.06849(13) 0.2417(3) 0.15134(12) 0.0362(4) Uani 1 1 d . . .
H1 H -0.0091(14) 0.696(3) 0.2258(14) 0.031(6) Uiso 1 1 d . . .
H1A H 0.0292(14) 0.915(3) 0.2729(14) 0.030(6) Uiso 1 1 d . . .
H2 H -0.0246(16) 1.021(4) 0.3673(15) 0.036(6) Uiso 1 1 d . . .
H3 H -0.1094(19) 0.899(4) 0.4328(18) 0.056(8) Uiso 1 1 d . . .
H5A H -0.132(2) 0.668(5) 0.510(2) 0.069(11) Uiso 1 1 d . . .
H5B H -0.211(2) 0.550(5) 0.479(2) 0.069(10) Uiso 1 1 d . . .
H5C H -0.2116(19) 0.740(5) 0.4452(18) 0.059(9) Uiso 1 1 d . . .
H6A H -0.277(2) 0.434(5) 0.340(2) 0.072(10) Uiso 1 1 d . . .
H6B H -0.262(2) 0.617(5) 0.307(2) 0.070(10) Uiso 1 1 d . . .
H6C H -0.228(2) 0.436(5) 0.293(2) 0.063(10) Uiso 1 1 d . . .
H7A H -0.061(2) 0.375(4) 0.4886(19) 0.059(9) Uiso 1 1 d . . .
H7B H -0.1023(19) 0.280(5) 0.4109(19) 0.062(9) Uiso 1 1 d . . .
H7C H -0.1501(18) 0.282(4) 0.4630(17) 0.053(8) Uiso 1 1 d . . .
H9 H 0.1674(17) 0.919(4) 0.4086(16) 0.043(7) Uiso 1 1 d . . .
H10 H 0.3082(17) 0.756(4) 0.4491(16) 0.045(7) Uiso 1 1 d . . .
H12A H 0.2990(17) 0.251(4) 0.4566(18) 0.051(8) Uiso 1 1 d . . .
H12B H 0.3355(18) 0.157(4) 0.4066(17) 0.050(8) Uiso 1 1 d . . .
H12C H 0.2406(18) 0.187(4) 0.3690(17) 0.048(7) Uiso 1 1 d . . .
H13A H 0.3459(19) 0.331(4) 0.2970(18) 0.056(8) Uiso 1 1 d . . .
H13B H 0.2546(19) 0.368(4) 0.2557(17) 0.045(7) Uiso 1 1 d . . .
H13C H 0.3177(16) 0.531(4) 0.2805(16) 0.040(7) Uiso 1 1 d . . .
H14A H 0.435(2) 0.417(5) 0.4352(19) 0.063(9) Uiso 1 1 d . . .
H14B H 0.3960(18) 0.519(4) 0.4852(18) 0.047(7) Uiso 1 1 d . . .
H14C H 0.4039(17) 0.621(4) 0.4159(16) 0.045(7) Uiso 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'
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'
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'
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
C16 Mn1 C15 89.54(13) . . ?
C16 Mn1 C17 89.63(10) . . ?
C15 Mn1 C17 91.82(11) . . ?
C16 Mn1 S2 178.87(8) . . ?
C15 Mn1 S2 90.80(9) . . ?
C17 Mn1 S2 89.29(7) . . ?
C16 Mn1 S1 87.72(10) . . ?
C15 Mn1 S1 175.97(9) . . ?
C17 Mn1 S1 91.11(7) . . ?
S2 Mn1 S1 91.99(3) . . ?
C16 Mn1 H1 90.9(7) . . ?
C15 Mn1 H1 85.7(7) . . ?
C17 Mn1 H1 177.5(7) . . ?
S2 Mn1 H1 90.2(7) . . ?
S1 Mn1 H1 91.4(7) . . ?
C1 S1 Mn1 103.08(7) . . ?
C8 S2 Mn1 104.85(7) . . ?
N3 B1 N1 113.60(17) . . ?
N3 B1 H1 111.9(11) . . ?
N1 B1 H1 109.2(11) . . ?
N3 B1 H1A 107.7(12) . . ?
N1 B1 H1A 107.4(12) . . ?
H1 B1 H1A 106.6(17) . . ?
C1 N1 C2 108.40(17) . . ?
C1 N1 B1 126.77(17) . . ?
C2 N1 B1 124.82(17) . . ?
C1 N2 C3 107.64(18) . . ?
C1 N2 C4 127.26(18) . . ?
C3 N2 C4 124.61(18) . . ?
C8 N3 C9 107.67(17) . . ?
C8 N3 B1 129.60(17) . . ?
C9 N3 B1 122.05(17) . . ?
C8 N4 C10 107.51(17) . . ?
C8 N4 C11 127.42(17) . . ?
C10 N4 C11 125.03(17) . . ?
N1 C1 N2 108.08(17) . . ?
N1 C1 S1 122.60(15) . . ?
N2 C1 S1 129.32(16) . . ?
C3 C2 N1 108.01(19) . . ?
C3 C2 H2 131.0(16) . . ?
N1 C2 H2 120.9(16) . . ?
C2 C3 N2 107.9(2) . . ?
C2 C3 H3 130(2) . . ?
N2 C3 H3 122(2) . . ?
N2 C4 C6 107.5(2) . . ?
N2 C4 C7 109.79(18) . . ?
C6 C4 C7 112.5(2) . . ?
N2 C4 C5 109.1(2) . . ?
C6 C4 C5 110.3(3) . . ?
C7 C4 C5 107.6(2) . . ?
C4 C5 H5A 112(2) . . ?
C4 C5 H5B 105(2) . . ?
H5A C5 H5B 114(3) . . ?
C4 C5 H5C 111.5(19) . . ?
H5A C5 H5C 107(3) . . ?
H5B C5 H5C 108(3) . . ?
C4 C6 H6A 110(2) . . ?
C4 C6 H6B 109(2) . . ?
H6A C6 H6B 110(3) . . ?
C4 C6 H6C 112(2) . . ?
H6A C6 H6C 110(3) . . ?
H6B C6 H6C 107(3) . . ?
C4 C7 H7A 111(2) . . ?
C4 C7 H7B 112(2) . . ?
H7A C7 H7B 104(3) . . ?
C4 C7 H7C 108.1(17) . . ?
H7A C7 H7C 111(2) . . ?
H7B C7 H7C 110(3) . . ?
N3 C8 N4 108.52(17) . . ?
N3 C8 S2 124.92(15) . . ?
N4 C8 S2 126.53(15) . . ?
C10 C9 N3 108.62(19) . . ?
C10 C9 H9 130.7(17) . . ?
N3 C9 H9 120.7(17) . . ?
C9 C10 N4 107.69(19) . . ?
C9 C10 H10 131.2(17) . . ?
N4 C10 H10 121.1(17) . . ?
N4 C11 C12 108.97(17) . . ?
N4 C11 C13 109.74(17) . . ?
C12 C11 C13 111.9(2) . . ?
N4 C11 C14 108.61(18) . . ?
C12 C11 C14 109.5(2) . . ?
C13 C11 C14 108.00(19) . . ?
C11 C12 H12A 110.8(18) . . ?
C11 C12 H12B 109.2(17) . . ?
H12A C12 H12B 106(2) . . ?
C11 C12 H12C 113.2(17) . . ?
H12A C12 H12C 111(2) . . ?
H12B C12 H12C 107(2) . . ?
C11 C13 H13A 108.1(19) . . ?
C11 C13 H13B 110.7(17) . . ?
H13A C13 H13B 108(3) . . ?
C11 C13 H13C 106.5(16) . . ?
H13A C13 H13C 110(2) . . ?
H13B C13 H13C 113(2) . . ?
C11 C14 H14A 107.3(19) . . ?
C11 C14 H14B 109.8(17) . . ?
H14A C14 H14B 111(3) . . ?
C11 C14 H14C 110.9(17) . . ?
H14A C14 H14C 109(2) . . ?
H14B C14 H14C 109(2) . . ?
O1 C15 Mn1 176.1(3) . . ?
O2 C16 Mn1 176.6(3) . . ?
O3 C17 Mn1 178.1(2) . . ?
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 C16 1.787(2) . ?
Mn1 C15 1.796(3) . ?
Mn1 C17 1.800(2) . ?
Mn1 S2 2.3480(6) . ?
Mn1 S1 2.3792(7) . ?
Mn1 H1 1.73(2) . ?
S1 C1 1.713(2) . ?
S2 C8 1.713(2) . ?
B1 N3 1.541(3) . ?
B1 N1 1.541(3) . ?
B1 H1 1.16(2) . ?
B1 H1A 1.07(2) . ?
N1 C1 1.343(3) . ?
N1 C2 1.381(3) . ?
N2 C1 1.358(3) . ?
N2 C3 1.388(3) . ?
N2 C4 1.506(3) . ?
N3 C8 1.346(3) . ?
N3 C9 1.379(3) . ?
N4 C8 1.361(2) . ?
N4 C10 1.385(3) . ?
N4 C11 1.506(3) . ?
O1 C15 1.146(3) . ?
O2 C16 1.143(3) . ?
O3 C17 1.141(3) . ?
C2 C3 1.333(3) . ?
C2 H2 0.91(3) . ?
C3 H3 0.89(3) . ?
C4 C6 1.521(4) . ?
C4 C7 1.524(3) . ?
C4 C5 1.525(4) . ?
C5 H5A 0.90(4) . ?
C5 H5B 0.92(4) . ?
C5 H5C 0.94(3) . ?
C6 H6A 0.91(4) . ?
C6 H6B 0.96(4) . ?
C6 H6C 0.93(3) . ?
C7 H7A 0.93(3) . ?
C7 H7B 0.93(3) . ?
C7 H7C 0.98(3) . ?
C9 C10 1.336(3) . ?
C9 H9 0.94(3) . ?
C10 H10 0.91(3) . ?
C11 C12 1.521(3) . ?
C11 C13 1.524(3) . ?
C11 C14 1.526(3) . ?
C12 H12A 0.96(3) . ?
C12 H12B 0.95(3) . ?
C12 H12C 0.94(3) . ?
C13 H13A 0.90(3) . ?
C13 H13B 0.91(3) . ?
C13 H13C 0.93(3) . ?
C14 H14A 0.96(3) . ?
C14 H14B 0.97(3) . ?
C14 H14C 0.95(3) . ?
