#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/42/7004257.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_7004257
loop_
_publ_author_name
'Karotsis, Georgios'
'Jones, Leigh F.'
'Papaefstathiou, Giannis S.'
'Collins, Anna'
'Parsons, Simon'
'Nguyen, Tuyen D.'
'Evangelisti, Marco'
'Brechin, Euan K.'
_publ_section_title
;
 Rare tetranuclear mixed-valent [MnII2MnIV2] clusters as building
 blocks for extended networks
;
_journal_issue                   36
_journal_name_full               'Dalton Transactions'
_journal_page_first              4917
_journal_page_last               4925
_journal_paper_doi               10.1039/b804897e
_journal_year                    2008
_chemical_formula_sum            'C10 H24 Br Mn2 N5 O6'
_chemical_formula_weight         500.09
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             08-06-23
_audit_creation_method           CRYSTALS_ver_12.85
_cell_angle_alpha                90
_cell_angle_beta                 113.4910(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.6719(4)
_cell_length_b                   10.8780(3)
_cell_length_c                   14.9952(4)
_cell_measurement_reflns_used    9978
_cell_measurement_temperature    150
_cell_measurement_theta_max      30
_cell_measurement_theta_min      2
_cell_volume                     2194.90(10)
_computing_cell_refinement       'SAINT (Siemens ,1995)'
_computing_data_collection       'SMART (Siemens, 1993)'
_computing_data_reduction        'SAINT (Siemens ,1995)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measurement_device       'Bruker SMART'
_diffrn_measurement_device_type  Area
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.033
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5814
_diffrn_reflns_theta_full        28.226
_diffrn_reflns_theta_max         29.712
_diffrn_reflns_theta_min         2.387
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.992
_exptl_absorpt_correction_T_max  0.74
_exptl_absorpt_correction_T_min  0.54
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.51
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
;
_refine_diff_density_max         1.57
_refine_diff_density_min         -0.89
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9744
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         5814
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0399
_refine_ls_shift/su_max          0.000801
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method= Modified Sheldrick
w=1/[σ²(F²) + ( 0.04P)² + 0.95P]
,where P=(max(Fo²,0) + 2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1057
_refine_ls_wR_factor_gt          0.1025
_refine_ls_wR_factor_ref         0.1057
_reflns_limit_h_max              18
_reflns_limit_h_min              -20
_reflns_limit_k_max              15
_reflns_limit_k_min              0
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_gt                4369
_reflns_number_total             5814
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.0545
_oxford_refine_ls_scale          0.11061(3)
_oxford_reflns_number_all        5814
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_oxford_structure_analysis_title 'eb7160 in P2(1)/c'
_cod_data_source_file            b804897e.txt
_cod_data_source_block           EB7160
_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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 1 21/c 1 '
_cod_original_formula_sum        'C10 H24 Br1 Mn2 N5 O6'
_cod_database_code               7004257
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x,y+1/2,-z+1/2
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_oxford_atom_site_special_shape
_atom_site_attached_hydrogens
Mn1 Mn -0.03723(3) 1.10135(4) 0.44462(3) 0.0189 1.0000 Uani . . . . . . .
Mn2 Mn -0.27113(4) 1.11801(5) 0.32241(4) 0.0316 1.0000 Uani . . . . . . .
N3 N 0.03859(19) 1.2335(2) 0.54933(19) 0.0247 1.0000 Uani . . . . . . .
C4 C -0.0401(3) 1.2820(3) 0.5797(3) 0.0312 1.0000 Uani . . . . . . .
C5 C -0.1336(3) 1.3079(3) 0.4888(3) 0.0367 1.0000 Uani . . . . . . .
O6 O -0.14368(16) 1.2142(2) 0.41937(17) 0.0274 1.0000 Uani . . . . . . .
C7 C 0.1292(2) 1.1975(3) 0.6375(2) 0.0258 1.0000 Uani . . . . . . .
C8 C 0.1201(2) 1.0910(3) 0.6988(2) 0.0249 1.0000 Uani . . . . . . .
O9 O -0.13171(16) 1.02652(19) 0.33485(16) 0.0238 1.0000 Uani . . . . . . .
C10 C 0.0705(3) 1.3316(3) 0.4972(3) 0.0313 1.0000 Uani . . . . . . .
C11 C 0.1032(3) 1.2723(3) 0.4233(3) 0.0324 1.0000 Uani . . . . . . .
N12 N 0.0188(2) 1.1973(2) 0.3590(2) 0.0261 1.0000 Uani . . . . . . .
O13 O 0.06294(15) 0.99182(18) 0.46709(15) 0.0202 1.0000 Uani . . . . . . .
O14 O -0.2683(2) 1.2306(3) 0.2012(2) 0.0526 1.0000 Uani . U . . . . .
C15 C -0.3382(5) 1.2442(7) 0.1080(4) 0.1022 1.0000 Uani . U . . . . .
O16 O -0.2662(2) 1.0164(3) 0.4527(2) 0.0484 1.0000 Uani . . . . . . .
N17 N -0.3807(3) 1.2382(4) 0.3390(3) 0.0599 1.0000 Uani . . . . . . .
C18 C -0.4378(4) 1.2965(5) 0.3539(4) 0.0661 1.0000 Uani . . . . . . .
N19 N -0.4819(14) 1.3842(14) 0.3858(15) 0.0729 0.5000 Uani . U . 1 1 . .
C20 C -0.5699(4) 1.4235(5) 0.3214(3) 0.0562 1.0000 Uani . . . . . . .
N21 N -0.6350(2) 1.4835(3) 0.2763(3) 0.0475 1.0000 Uani . . . . . . .
N22 N -0.5119(12) 1.3344(13) 0.3776(15) 0.0625 0.5000 Uani . U . 1 2 . .
Br24 Br 0.12053(3) 0.96670(3) 0.25018(3) 0.0319 1.0000 Uani . . . . . . .
H41 H -0.0179 1.3569 0.6155 0.0340 1.0000 Uiso R . . . . . .
H42 H -0.0521 1.2210 0.6208 0.0338 1.0000 Uiso R . . . . . .
H51 H -0.1309 1.3900 0.4647 0.0382 1.0000 Uiso R . . . . . .
H52 H -0.1915 1.3051 0.5059 0.0380 1.0000 Uiso R . . . . . .
H71 H 0.1486 1.2687 0.6791 0.0271 1.0000 Uiso R . . . . . .
H72 H 0.1805 1.1758 0.6170 0.0263 1.0000 Uiso R . . . . . .
H81 H 0.1721 1.1008 0.7634 0.0267 1.0000 Uiso R . . . . . .
H82 H 0.0554 1.0970 0.6997 0.0267 1.0000 Uiso R . . . . . .
H101 H 0.1225 1.3789 0.5435 0.0320 1.0000 Uiso R . . . . . .
H102 H 0.0154 1.3846 0.4649 0.0318 1.0000 Uiso R . . . . . .
H111 H 0.1224 1.3332 0.3851 0.0358 1.0000 Uiso R . . . . . .
H112 H 0.1615 1.2187 0.4550 0.0361 1.0000 Uiso R . . . . . .
H121 H 0.0439 1.1441 0.3268 0.0357 1.0000 Uiso R . . . . . .
H122 H -0.0265 1.2457 0.3177 0.0360 1.0000 Uiso R . . . . . .
H142 H -0.2072 1.0019 0.4902 0.0500 1.0000 Uiso R . . . . . .
H151 H -0.3900 1.1860 0.0962 0.1020 1.0000 Uiso R . . . . . .
H152 H -0.3648 1.3250 0.1011 0.1020 1.0000 Uiso R . . . . . .
H153 H -0.3088 1.2322 0.0625 0.1020 1.0000 Uiso R . . . . . .
H161 H -0.3037 1.0736 0.4702 0.0500 1.0000 Uiso R . . . . . .
H162 H -0.2242 1.2876 0.2052 0.0500 1.0000 Uiso R . . . . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Mn 0.3368 0.7283 11.2819 5.3409 7.3573 0.3432 3.0193 17.8674 2.2441 83.7543
1.0896 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Br -0.2901 2.4595 17.1789 2.1723 5.2358 16.5796 5.6377 0.2609 3.9851 41.4328
2.9557 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Mn1 2_576 Mn1 . O13 2_576 41.67(7) yes
Mn1 2_576 Mn1 . N3 . 97.77(7) yes
O13 2_576 Mn1 . N3 . 92.25(10) yes
Mn1 2_576 Mn1 . O6 . 138.11(8) yes
O13 2_576 Mn1 . O6 . 96.45(10) yes
N3 . Mn1 . O6 . 81.63(10) yes
Mn1 2_576 Mn1 . O9 . 99.32(7) yes
O13 2_576 Mn1 . O9 . 95.87(10) yes
N3 . Mn1 . O9 . 161.54(10) yes
O6 . Mn1 . O9 . 81.00(10) yes
Mn1 2_576 Mn1 . N12 . 128.98(8) yes
O13 2_576 Mn1 . N12 . 169.40(10) yes
N3 . Mn1 . N12 . 83.94(11) yes
O6 . Mn1 . N12 . 92.78(11) yes
O9 . Mn1 . N12 . 90.69(10) yes
Mn1 2_576 Mn1 . O13 . 41.84(7) yes
O13 2_576 Mn1 . O13 . 83.51(10) yes
N3 . Mn1 . O13 . 99.37(10) yes
O6 . Mn1 . O13 . 179.00(10) yes
O9 . Mn1 . O13 . 98.01(10) yes
N12 . Mn1 . O13 . 87.35(10) yes
N21 3_445 Mn2 . O6 . 162.41(12) yes
N21 3_445 Mn2 . O9 . 93.95(12) yes
O6 . Mn2 . O9 . 68.49(8) yes
N21 3_445 Mn2 . O14 . 91.59(13) yes
O6 . Mn2 . O14 . 89.43(10) yes
O9 . Mn2 . O14 . 89.93(11) yes
N21 3_445 Mn2 . O16 . 93.12(13) yes
O6 . Mn2 . O16 . 86.12(10) yes
O9 . Mn2 . O16 . 89.85(9) yes
O14 . Mn2 . O16 . 175.29(12) yes
N21 3_445 Mn2 . N17 . 100.91(15) yes
O6 . Mn2 . N17 . 96.62(13) yes
O9 . Mn2 . N17 . 165.08(13) yes
O14 . Mn2 . N17 . 91.03(15) yes
O16 . Mn2 . N17 . 87.97(14) yes
Mn1 . N3 . C4 . 103.09(19) yes
Mn1 . N3 . C7 . 119.9(2) yes
C4 . N3 . C7 . 110.1(3) yes
Mn1 . N3 . C10 . 106.24(19) yes
C4 . N3 . C10 . 110.3(3) yes
C7 . N3 . C10 . 107.0(2) yes
N3 . C4 . C5 . 108.8(3) yes
N3 . C4 . H41 . 109.8 no
C5 . C4 . H41 . 109.2 no
N3 . C4 . H42 . 108.1 no
C5 . C4 . H42 . 111.5 no
H41 . C4 . H42 . 109.5 no
C4 . C5 . O6 . 108.4(3) yes
C4 . C5 . H51 . 110.3 no
O6 . C5 . H51 . 113.2 no
C4 . C5 . H52 . 109.0 no
O6 . C5 . H52 . 108.8 no
H51 . C5 . H52 . 107.1 no
Mn2 . O6 . C5 . 131.2(2) yes
Mn2 . O6 . Mn1 . 104.25(10) yes
C5 . O6 . Mn1 . 118.6(2) yes
N3 . C7 . C8 . 118.1(3) yes
N3 . C7 . H71 . 106.8 no
C8 . C7 . H71 . 107.2 no
N3 . C7 . H72 . 108.4 no
C8 . C7 . H72 . 106.2 no
H71 . C7 . H72 . 110.0 no
C7 . C8 . O9 2_576 115.0(3) yes
C7 . C8 . H81 . 107.2 no
O9 2_576 C8 . H81 . 107.3 no
C7 . C8 . H82 . 106.5 no
O9 2_576 C8 . H82 . 109.2 no
H81 . C8 . H82 . 111.7 no
Mn2 . O9 . C8 2_576 128.11(19) yes
Mn2 . O9 . Mn1 . 102.41(10) yes
C8 2_576 O9 . Mn1 . 123.96(19) yes
N3 . C10 . C11 . 109.5(3) yes
N3 . C10 . H101 . 109.2 no
C11 . C10 . H101 . 111.6 no
N3 . C10 . H102 . 108.4 no
C11 . C10 . H102 . 109.8 no
H101 . C10 . H102 . 108.3 no
C10 . C11 . N12 . 106.6(3) yes
C10 . C11 . H111 . 112.7 no
N12 . C11 . H111 . 110.5 no
C10 . C11 . H112 . 111.5 no
N12 . C11 . H112 . 109.2 no
H111 . C11 . H112 . 106.4 no
C11 . N12 . Mn1 . 108.2(2) yes
C11 . N12 . H121 . 106.5 no
Mn1 . N12 . H121 . 110.5 no
C11 . N12 . H122 . 109.4 no
Mn1 . N12 . H122 . 111.4 no
H121 . N12 . H122 . 110.8 no
Mn1 2_576 O13 . Mn1 . 96.49(10) yes
Mn2 . O14 . C15 . 130.3(3) yes
Mn2 . O14 . H162 . 126.1 no
C15 . O14 . H162 . 102.9 no
O14 . C15 . H151 . 109.5 no
O14 . C15 . H152 . 108.6 no
H151 . C15 . H152 . 109.5 no
O14 . C15 . H153 . 110.3 no
H151 . C15 . H153 . 109.5 no
H152 . C15 . H153 . 109.5 no
Mn2 . O16 . H142 . 110.2 no
Mn2 . O16 . H161 . 95.7 no
H142 . O16 . H161 . 120.2 no
Mn2 . N17 . C18 . 174.7(4) yes
N17 . C18 . N19 . 163.7(9) yes
N17 . C18 . N22 . 164.1(9) yes
C18 . N19 . C20 . 115.6(14) yes
N19 . C20 . N21 . 163.4(9) yes
N21 . C20 . N22 . 164.6(9) yes
Mn2 3_455 N21 . C20 . 164.2(4) yes
C20 . N22 . C18 . 115.8(16) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mn1 . Mn1 2_576 2.7142(9) yes
Mn1 . O13 2_576 1.822(2) yes
Mn1 . N3 . 2.092(3) yes
Mn1 . O6 . 1.903(2) yes
Mn1 . O9 . 1.864(2) yes
Mn1 . N12 . 2.063(3) yes
Mn1 . O13 . 1.816(2) yes
Mn2 . N21 3_445 2.146(3) yes
Mn2 . O6 . 2.130(2) yes
Mn2 . O9 . 2.215(2) yes
Mn2 . O14 . 2.205(3) yes
Mn2 . O16 . 2.221(3) yes
Mn2 . N17 . 2.162(4) yes
N3 . C4 . 1.496(4) yes
N3 . C7 . 1.506(4) yes
N3 . C10 . 1.503(4) yes
C4 . C5 . 1.525(5) yes
C4 . H41 . 0.959 no
C4 . H42 . 0.969 no
C5 . O6 . 1.422(4) yes
C5 . H51 . 0.971 no
C5 . H52 . 0.980 no
C7 . C8 . 1.518(4) yes
C7 . H71 . 0.964 no
C7 . H72 . 0.950 no
C8 . O9 2_576 1.410(4) yes
C8 . H81 . 0.971 no
C8 . H82 . 0.956 no
C10 . C11 . 1.515(5) yes
C10 . H101 . 0.952 no
C10 . H102 . 0.954 no
C11 . N12 . 1.475(4) yes
C11 . H111 . 0.988 no
C11 . H112 . 0.987 no
N12 . H121 . 0.920 no
N12 . H122 . 0.880 no
O14 . C15 . 1.373(6) yes
O14 . H162 . 0.881 no
C15 . H151 . 0.950 no
C15 . H152 . 0.950 no
C15 . H153 . 0.950 no
O16 . H142 . 0.838 no
O16 . H161 . 0.934 no
N17 . C18 . 1.143(6) yes
C18 . N19 . 1.34(2) yes
C18 . N22 . 1.34(2) yes
N19 . C20 . 1.337(19) yes
C20 . N21 . 1.131(5) yes
C20 . N21 . 1.131(5) yes
C20 . N22 . 1.342(17) yes
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.500 0.264 1.187 646.7 95.0
