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#$Date: 2016-02-16 18:55:33 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176466 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/08/8100843.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_8100843
loop_
_publ_author_name
'Horn, E.'
'Horiuchi, A.'
_publ_section_title
;
Crystal structure of aquo-(N,N,N',N'-1,1,4,4-tetramethylethenediamine)-
tricarbonyl-manganese(I) tetrafluoroborate, [(H₂O)(CO)₃(C₆H₁₆N₂)
Mn](BF₄)
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              73
_journal_page_last               76
_journal_volume                  216
_journal_year                    2001
_chemical_formula_analytical     'C9 H18 B F4 N2 Mn O4 '
_chemical_formula_moiety         '[(H2 0)(C O)3(C6 H16 N2)Mn](B F4)'
_chemical_formula_structural     '[(H2 0)(C O)3(C6 H16 N2)Mn](B F4)'
_chemical_formula_sum            'C9 H18 B F4 Mn N2 O4'
_chemical_formula_weight         350.00
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_cell_angle_alpha                90.01(2)
_cell_angle_beta                 112.80(1)
_cell_angle_gamma                90.00(2)
_cell_formula_units_Z            4
_cell_length_a                   13.950(2)
_cell_length_b                   16.005(4)
_cell_length_c                   7.678(1)
_cell_measurement_temperature    296.2
_cell_volume                     1580.2(5)
_diffrn_ambient_temperature      296.2
_exptl_crystal_density_diffrn    1.471
_refine_ls_R_factor_obs          0.0485
_refine_ls_wR_factor_obs         0.0460
_cod_original_sg_symbol_H-M      'C 2'
_cod_original_formula_sum        'C9 H18 B F4 N2 Mn O4 '
_cod_database_code               8100843
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,-z
1/2+x,1/2+y,z
1/2-x,1/2+y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_occupancy
_atom_site_refinement_flags
Mn(1) -0.71788(4) 0.013(2) -0.96604(7) 0.0462(1) Uani d . 1.00 .
F(1) -0.0602(8) -0.103(2) -0.584(2) 0.241(7) Uani d . 1.00 .
F(2) -0.0190(6) -0.201(2) -0.3658(9) 0.115(2) Uani d . 1.00 .
F(3) -0.4046(5) -0.352(2) -0.3955(8) 0.144(2) Uani d . 1.00 .
F(4) -0.5295(7) -0.266(2) -0.397(1) 0.143(3) Uani d . 1.00 .
O(1) -0.6561(8) -0.119(2) -1.176(1) 0.111(4) Uani d . 1.00 .
O(2) -0.4976(2) 0.015(2) -0.7229(6) 0.133(2) Uani d . 1.00 .
O(3) -0.6609(9) 0.139(2) -1.178(1) 0.114(4) Uani d . 1.00 .
O(4) -0.8742(2) 0.014(2) -1.1545(4) 0.0638(8) Uani d . 1.00 .
N(1) -0.7643(7) 0.105(2) -0.799(1) 0.059(2) Uani d . 1.00 .
N(2) -0.7597(7) -0.072(2) -0.805(1) 0.060(2) Uani d . 1.00 .
C(1) -0.6841(10) -0.058(2) -1.090(2) 0.072(3) Uani d . 1.00 .
C(2) -0.5849(3) 0.021(2) -0.8116(6) 0.074(2) Uani d . 1.00 .
C(3) -0.684(1) 0.098(2) -1.107(2) 0.061(2) Uani d . 1.00 .
C(4) -0.8478(10) 0.150(2) -0.901(2) 0.098(4) Uani d . 1.00 .
C(5) -0.6840(9) 0.154(2) -0.681(2) 0.085(3) Uani d . 1.00 .
C(6) -0.829(2) 0.057(2) -0.720(3) 0.060(4) Uani d . 0.51(3) .
C(6') -0.767(2) 0.056(2) -0.642(3) 0.056(3) Uani d . 0.50 .
C(7) -0.764(2) -0.015(2) -0.635(3) 0.070(5) Uani d . 0.50 .
C(7') -0.819(2) -0.027(2) -0.714(4) 0.074(5) Uani d . 0.50 .
C(8) -0.8476(9) -0.140(2) -0.927(2) 0.093(3) Uani d . 1.00 .
C(9) -0.666(1) -0.133(2) -0.685(2) 0.125(4) Uani d . 1.00 .
B(1) 0.0000 -0.160(2) -0.5000 0.080(6) Uiso d . 1.00 S
B(2) -0.5000 -0.316(2) -0.5000 0.048(4) Uiso d . 1.00 S
H(1) -0.8723 0.1724 -0.8123 0.1243 Uiso calc . 1.00 .
H(2) -0.8245 0.1888 -0.9657 0.1243 Uiso calc . 1.00 .
H(3) -0.8981 0.1109 -0.9861 0.1243 Uiso calc . 1.00 .
H(4) -0.6151 0.1229 -0.5987 0.1099 Uiso calc . 1.00 .
H(5) -0.6573 0.1959 -0.7484 0.1099 Uiso calc . 1.00 .
H(6) -0.6993 0.1860 -0.5851 0.1099 Uiso calc . 1.00 .
H(7) -0.8481 0.0850 -0.6418 0.0576 Uiso calc . 0.50 .
H(7') -0.6983 0.0487 -0.5493 0.1380 Uiso calc . 0.50 .
H(8) -0.8925 0.0357 -0.8358 0.0576 Uiso calc . 0.50 .
H(8') -0.8094 0.0879 -0.5924 0.1380 Uiso calc . 0.50 .
H(9) -0.7944 -0.0537 -0.5618 0.0484 Uiso calc . 0.50 .
H(9') -0.8890 -0.0215 -0.7763 0.0780 Uiso calc . 0.50 .
H(10) -0.6935 -0.0060 -0.5546 0.0484 Uiso calc . 0.50 .
H(10') -0.8088 -0.0583 -0.5833 0.0780 Uiso calc . 0.50 .
H(11) -0.9115 -0.1149 -1.0121 0.1044 Uiso calc . 1.00 .
H(12) -0.8226 -0.1768 -1.0103 0.1044 Uiso calc . 1.00 .
H(13) -0.8666 -0.1820 -0.8488 0.1044 Uiso calc . 1.00 .
H(14) -0.6945 -0.1634 -0.6064 0.1455 Uiso calc . 1.00 .
H(15) -0.6637 -0.1722 -0.7835 0.1455 Uiso calc . 1.00 .
H(16) -0.6145 -0.1000 -0.6344 0.1455 Uiso calc . 1.00 .
H(17) -0.8854 -0.0543 -1.2189 0.0873 Uiso calc . 1.00 .
H(18) -0.8850 0.0555 -1.2180 0.0873 Uiso calc . 1.00 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn(1) O(4) 2.099(3) 1_555 1_555 yes
Mn(1) N(1) 2.21(1) 1_555 1_555 yes
Mn(1) N(2) 2.07(1) 1_555 1_555 yes
Mn(1) C(1) 1.66(1) 1_555 1_555 yes
Mn(1) C(2) 1.779(6) 1_555 1_555 yes
Mn(1) C(3) 1.907(10) 1_555 1_555 yes
F(1) F(1) 1.68(3) 1_555 2_554 yes
F(1) F(2) 2.20(2) 1_555 1_555 yes
F(1) F(2) 2.04(2) 1_555 2_554 yes
F(1) B(1) 1.23(2) 1_555 1_555 yes
F(2) B(1) 1.33(2) 1_555 1_555 yes
F(3) F(4) 2.22(1) 1_555 1_555 yes
F(3) F(4) 2.04(1) 1_555 2_454 yes
F(3) B(2) 1.39(1) 1_555 1_555 yes
F(4) F(4) 2.05(2) 1_555 2_454 yes
F(4) B(2) 1.30(2) 1_555 1_555 yes
O(1) C(1) 1.31(1) 1_555 1_555 yes
O(2) C(2) 1.147(7) 1_555 1_555 yes
O(3) C(3) 0.99(1) 1_555 1_555 yes
N(1) C(4) 1.33(2) 1_555 1_555 yes
N(1) C(5) 1.38(2) 1_555 1_555 yes
N(1) C(6) 1.48(3) 1_555 1_555 yes
N(1) C(6') 1.46(3) 1_555 1_555 yes
N(2) C(7) 1.62(3) 1_555 1_555 yes
N(2) C(7') 1.47(3) 1_555 1_555 yes
N(2) C(8) 1.63(2) 1_555 1_555 yes
N(2) C(9) 1.60(2) 1_555 1_555 yes
C(4) C(6) 1.99(3) 1_555 1_555 yes
C(5) C(6') 2.05(3) 1_555 1_555 yes
C(6) C(6') 0.83(4) 1_555 1_555 yes
C(6) C(7) 1.45(5) 1_555 1_555 yes
C(6) C(7') 1.35(3) 1_555 1_555 yes
C(6') C(7) 1.13(3) 1_555 1_555 yes
C(6') C(7') 1.51(4) 1_555 1_555 yes
C(7) C(7') 0.81(5) 1_555 1_555 yes
