#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/26/7002645.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_7002645
loop_
_publ_author_name
'Inglis, Ross'
'Taylor, Stephanie M.'
'Jones, Leigh F.'
'Papaefstathiou, Giannis S.'
'Perlepes, Spyros P.'
'Datta, Saiti'
'Hill, Stephen'
'Wernsdorfer, Wolfgang'
'Brechin, Euan K.'
_publ_section_related_literature
;
?
;
_publ_section_title
;
 Twisting, bending, stretching: strategies for making ferromagnetic
 [MnIII3] triangles
;
_journal_issue                   42
_journal_name_full               'Dalton Transactions'
_journal_page_first              9157
_journal_paper_doi               10.1039/b911820a
_journal_year                    2009
_chemical_compound_source        'Ross Inglis, RI1351'
_chemical_formula_moiety         'C45 H48 Cl1 Mn3 N6 O11'
_chemical_formula_sum            'C45 H48 Cl Mn3 N6 O11'
_chemical_formula_weight         1049.15
_space_group_IT_number           165
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3 2"c'
_symmetry_space_group_name_H-M   'P -3 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             08-08-06
_audit_creation_method           CRYSTALS_ver_12.85
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            4
_cell_length_a                   13.3429(2)
_cell_length_b                   13.3429(2)
_cell_length_c                   29.0999(8)
_cell_measurement_reflns_used    9900
_cell_measurement_temperature    150
_cell_measurement_theta_max      29
_cell_measurement_theta_min      2
_cell_volume                     4486.65(16)
_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 0.998
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device       'Bruker SMART'
_diffrn_measurement_device_type  Area
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.045
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            52744
_diffrn_reflns_theta_full        27.921
_diffrn_reflns_theta_max         28.785
_diffrn_reflns_theta_min         1.400
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.959
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.70
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'triangular prism'
_exptl_crystal_F_000             2160
_exptl_crystal_recrystallization_method
;
Diffusion of Et₂O into THF solution.
;
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.98
_refine_diff_density_min         -0.52
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9627
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3768
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0418
_refine_ls_shift/su_max          0.000807
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method= Modified Sheldrick
w=1/[σ²(F²) + ( 0.03P)² + 0.00P]
,where P=(max(Fo²,0) + 2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1039
_refine_ls_wR_factor_gt          0.0927
_refine_ls_wR_factor_ref         0.1039
_reflns_limit_h_max              0
_reflns_limit_h_min              -15
_reflns_limit_k_max              17
_reflns_limit_k_min              0
_reflns_limit_l_max              38
_reflns_limit_l_min              0
_reflns_number_gt                3098
_reflns_number_total             3768
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   1.38
_oxford_diffrn_Wilson_scale      16.37
_oxford_refine_ls_r_factor_ref   0.0575
_oxford_refine_ls_scale          0.2662(2)
_oxford_reflns_number_all        3768
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_oxford_structure_analysis_title 'eb8142 in P-3c1'
_cod_data_source_file            b911820a.txt
_cod_data_source_block           EB8142
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal' 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 -3 c 1 '
_cod_original_formula_sum        'C45 H48 Cl1 Mn3 N6 O11'
_cod_database_code               7002645
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-y,x-y,z
y,-x+y,-z
-x+y,-x,z
x-y,x,-z
-x+y,y,z+1/2
x-y,-y,-z+1/2
x,x-y,z+1/2
-x,-x+y,-z+1/2
-y,-x,z+1/2
y,x,-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 0.50558(3) 0.23311(3) 0.360651(12) 0.0196 1.0000 Uani . . . . . . .
O2 O 0.6667 0.3333 0.35111(9) 0.0186 1.0000 Uani S T . . . . .
O3 O 0.35108(16) 0.13213(16) 0.37512(6) 0.0245 1.0000 Uani . . . . . . .
C4 C 0.3109(2) 0.0516(2) 0.40788(8) 0.0224 1.0000 Uani . . . . . . .
C5 C 0.1974(2) 0.0118(2) 0.42261(9) 0.0286 1.0000 Uani . . . . . . .
C6 C 0.1483(3) -0.0704(3) 0.45662(9) 0.0322 1.0000 Uani . . . . . . .
C7 C 0.2115(3) -0.1149(3) 0.47698(9) 0.0332 1.0000 Uani . . . . . . .
C8 C 0.3218(3) -0.0799(2) 0.46201(9) 0.0290 1.0000 Uani . . . . . . .
C9 C 0.3748(2) 0.0031(2) 0.42673(8) 0.0218 1.0000 Uani . . . . . . .
C10 C 0.4881(2) 0.0288(2) 0.40884(8) 0.0229 1.0000 Uani . . . . . . .
N11 N 0.53839(18) 0.10825(19) 0.37736(7) 0.0208 1.0000 Uani . . . . . . .
O12 O 0.63696(16) 0.11847(16) 0.35762(6) 0.0249 1.0000 Uani . . . . . . .
C13 C 0.5445(3) -0.0392(2) 0.42378(9) 0.0284 1.0000 Uani . . . . . . .
C14 C 0.5030(3) -0.1487(3) 0.39556(11) 0.0427 1.0000 Uani . . . . . . .
Cl15 Cl 0.6667 0.3333 0.46286(3) 0.0216 1.0000 Uani S T . . . . .
O16 O 0.54903(16) 0.28494(17) 0.44604(6) 0.0256 1.0000 Uani . . . . . . .
O17 O 0.6667 0.3333 0.51193(10) 0.0333 1.0000 Uani S T . . . . .
N18 N 0.4623(2) 0.1827(2) 0.28576(7) 0.0278 1.0000 Uani . . . . . . .
C19 C 0.3937(5) 0.2000(6) 0.2616(2) 0.0275 0.5000 Uani . . . 1 1 . .
C20 C 0.3648(6) 0.1705(6) 0.2157(2) 0.0326 0.5000 Uani . . . 1 1 . .
C21 C 0.4115(3) 0.1218(3) 0.19431(10) 0.0470 1.0000 Uani . . . . . . .
C22 C 0.4935(5) 0.0925(6) 0.2183(2) 0.0335 0.5000 Uani . U . 1 1 . .
C23 C 0.5156(5) 0.1249(6) 0.26363(19) 0.0282 0.5000 Uani . U . 1 1 . .
C24 C 0.3488(6) 0.1396(6) 0.2701(2) 0.0314 0.5000 Uani . . . 1 2 . .
C25 C 0.3198(7) 0.1119(6) 0.2247(2) 0.0354 0.5000 Uani . U . 1 2 . .
C26 C 0.5138(7) 0.1765(9) 0.2098(3) 0.0646 0.5000 Uani . U . 1 2 . .
C27 C 0.5365(7) 0.2033(8) 0.2561(2) 0.0516 0.5000 Uani . U . 1 2 . .
C28 C 0.2801(7) 0.1920(8) 0.1915(2) 0.0547 0.5000 Uani . . . 1 1 . .
C29 C 0.1940(7) 0.0597(7) 0.2089(3) 0.0579 0.5000 Uani . U . 1 2 . .
H51 H 0.1568 0.0430 0.4093 0.0327 1.0000 Uiso R . . . . . .
H61 H 0.0735 -0.0955 0.4660 0.0351 1.0000 Uiso R . . . . . .
H71 H 0.1798 -0.1685 0.5003 0.0362 1.0000 Uiso R . . . . . .
H81 H 0.3626 -0.1124 0.4747 0.0330 1.0000 Uiso R . . . . . .
H131 H 0.5259 -0.0619 0.4559 0.0335 1.0000 Uiso R . . . . . .
H132 H 0.6265 0.0085 0.4199 0.0335 1.0000 Uiso R . . . . . .
H143 H 0.5426 -0.1886 0.4056 0.0701 1.0000 Uiso R . . . . . .
H141 H 0.4201 -0.1997 0.3994 0.0709 1.0000 Uiso R . . . . . .
H142 H 0.5215 -0.1288 0.3641 0.0704 1.0000 Uiso R . . . . . .
H191 H 0.3584 0.2360 0.2759 0.0317 0.5000 Uiso R . . 1 1 . .
H221 H 0.5270 0.0551 0.2033 0.0399 0.5000 Uiso R . . 1 1 . .
H231 H 0.5659 0.1095 0.2800 0.0347 0.5000 Uiso R . . 1 1 . .
H241 H 0.2922 0.1298 0.2905 0.0399 0.5000 Uiso R . . 1 2 . .
H261 H 0.5751 0.1975 0.1899 0.0871 0.5000 Uiso R . . 1 2 . .
H271 H 0.6131 0.2394 0.2654 0.0651 0.5000 Uiso R . . 1 2 . .
H281 H 0.2736 0.1695 0.1600 0.0880 0.5000 Uiso R . . 1 1 . .
H282 H 0.3034 0.2717 0.1929 0.0881 0.5000 Uiso R . . 1 1 . .
H283 H 0.2061 0.1475 0.2061 0.0878 0.5000 Uiso R . . 1 1 . .
H293 H 0.1448 0.0428 0.2349 0.0998 0.5000 Uiso R . . 1 2 . .
H292 H 0.1727 -0.0091 0.1918 0.1000 0.5000 Uiso R . . 1 2 . .
H291 H 0.1884 0.1148 0.1898 0.0998 0.5000 Uiso R . . 1 2 . .
H211 H 0.3965 0.1023 0.1629 0.0471 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'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 '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'
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
O12 5_665 Mn1 . O2 . 89.94(6) yes
O12 5_665 Mn1 . O3 . 92.25(8) yes
O2 . Mn1 . O3 . 174.92(9) yes
O12 5_665 Mn1 . N11 . 168.07(8) yes
O2 . Mn1 . N11 . 88.85(7) yes
O3 . Mn1 . N11 . 88.07(9) yes
O12 5_665 Mn1 . O16 . 85.31(7) yes
O2 . Mn1 . O16 . 85.88(9) yes
O3 . Mn1 . O16 . 89.73(7) yes
N11 . Mn1 . O16 . 82.76(7) yes
O12 5_665 Mn1 . N18 . 95.23(8) yes
O2 . Mn1 . N18 . 95.69(10) yes
O3 . Mn1 . N18 . 88.68(8) yes
N11 . Mn1 . N18 . 96.71(8) yes
O16 . Mn1 . N18 . 178.33(7) yes
Mn1 3_655 O2 . Mn1 . 117.90(4) yes
Mn1 3_655 O2 . Mn1 5_665 117.90(4) yes
Mn1 . O2 . Mn1 5_665 117.90(4) yes
Mn1 . O3 . C4 . 126.79(17) yes
O3 . C4 . C5 . 116.6(2) yes
O3 . C4 . C9 . 123.8(2) yes
C5 . C4 . C9 . 119.6(2) yes
C4 . C5 . C6 . 121.1(3) yes
C4 . C5 . H51 . 118.2 no
C6 . C5 . H51 . 120.7 no
C5 . C6 . C7 . 120.0(3) yes
C5 . C6 . H61 . 120.0 no
C7 . C6 . H61 . 119.9 no
C6 . C7 . C8 . 119.8(3) yes
C6 . C7 . H71 . 120.5 no
C8 . C7 . H71 . 119.7 no
C7 . C8 . C9 . 121.9(3) yes
C7 . C8 . H81 . 119.7 no
C9 . C8 . H81 . 118.4 no
C4 . C9 . C8 . 117.4(2) yes
C4 . C9 . C10 . 122.8(2) yes
C8 . C9 . C10 . 119.6(2) yes
C9 . C10 . N11 . 119.3(2) yes
C9 . C10 . C13 . 121.6(2) yes
N11 . C10 . C13 . 119.0(2) yes
Mn1 . N11 . C10 . 127.95(18) yes
Mn1 . N11 . O12 . 114.54(15) yes
C10 . N11 . O12 . 116.8(2) yes
N11 . O12 . Mn1 3_655 113.20(14) yes
C10 . C13 . C14 . 111.9(2) yes
C10 . C13 . H131 . 109.6 no
C14 . C13 . H131 . 107.9 no
C10 . C13 . H132 . 108.3 no
C14 . C13 . H132 . 108.8 no
H131 . C13 . H132 . 110.4 no
C13 . C14 . H143 . 109.2 no
C13 . C14 . H141 . 110.6 no
H143 . C14 . H141 . 109.0 no
C13 . C14 . H142 . 109.4 no
H143 . C14 . H142 . 107.9 no
H141 . C14 . H142 . 110.6 no
O16 3_655 Cl15 . O16 5_665 109.24(8) yes
O16 3_655 Cl15 . O16 . 109.24(8) yes
O16 5_665 Cl15 . O16 . 109.24(8) yes
O16 3_655 Cl15 . O17 . 109.70(8) yes
O16 5_665 Cl15 . O17 . 109.70(8) yes
O16 . Cl15 . O17 . 109.70(8) yes
Mn1 . O16 . Cl15 . 119.64(10) yes
Mn1 . N18 . C19 . 125.5(3) yes
Mn1 . N18 . C23 . 117.9(3) yes
C19 . N18 . C23 . 116.6(4) yes
Mn1 . N18 . C24 . 119.8(3) yes
Mn1 . N18 . C27 . 123.2(4) yes
C24 . N18 . C27 . 116.5(5) yes
N18 . C19 . C20 . 127.3(6) yes
N18 . C19 . H191 . 116.7 no
C20 . C19 . H191 . 116.0 no
C19 . C20 . C21 . 118.6(6) yes
C19 . C20 . C28 . 122.2(7) yes
C21 . C20 . C28 . 119.1(6) yes
C20 . C21 . C22 . 120.9(4) yes
C20 . C21 . H211 . 121.7 no
C22 . C21 . H211 . 117.4 no
C25 . C21 . C26 . 116.7(5) yes
C25 . C21 . H211 . 120.5 no
C26 . C21 . H211 . 121.6 no
C21 . C22 . C23 . 115.7(5) yes
C21 . C22 . H221 . 122.0 no
C23 . C22 . H221 . 122.3 no
N18 . C23 . C22 . 120.9(5) yes
N18 . C23 . H231 . 119.8 no
C22 . C23 . H231 . 119.4 no
N18 . C24 . C25 . 121.7(6) yes
N18 . C24 . H241 . 119.5 no
C25 . C24 . H241 . 118.8 no
C21 . C25 . C24 . 116.5(6) yes
C21 . C25 . C29 . 122.6(5) yes
C24 . C25 . C29 . 120.5(7) yes
C21 . C26 . C27 . 121.9(7) yes
C21 . C26 . H261 . 119.0 no
C27 . C26 . H261 . 119.1 no
C26 . C27 . N18 . 124.9(7) yes
C26 . C27 . H271 . 117.4 no
N18 . C27 . H271 . 117.7 no
C20 . C28 . H281 . 110.7 no
C20 . C28 . H282 . 110.2 no
H281 . C28 . H282 . 108.7 no
C20 . C28 . H283 . 108.6 no
H281 . C28 . H283 . 109.0 no
H282 . C28 . H283 . 109.6 no
C25 . C29 . H293 . 109.8 no
C25 . C29 . H292 . 109.0 no
H293 . C29 . H292 . 110.5 no
C25 . C29 . H291 . 108.3 no
H293 . C29 . H291 . 109.6 no
H292 . C29 . H291 . 109.6 no
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 . O12 5_665 1.9165(19) yes
Mn1 . O2 . 1.9002(6) yes
Mn1 . O3 . 1.8615(18) yes
Mn1 . N11 . 1.983(2) yes
Mn1 . O16 . 2.5667(18) yes
Mn1 . N18 . 2.269(2) yes
O3 . C4 . 1.332(3) yes
C4 . C5 . 1.398(4) yes
C4 . C9 . 1.414(4) yes
C5 . C6 . 1.376(4) yes
C5 . H51 . 0.918 no
C6 . C7 . 1.383(4) yes
C6 . H61 . 0.921 no
C7 . C8 . 1.373(4) yes
C7 . H71 . 0.921 no
C8 . C9 . 1.413(3) yes
C8 . H81 . 0.926 no
C9 . C10 . 1.468(4) yes
C10 . N11 . 1.305(3) yes
C10 . C13 . 1.504(4) yes
N11 . O12 . 1.378(3) yes
C13 . C14 . 1.518(4) yes
C13 . H131 . 0.975 no
C13 . H132 . 0.959 no
C14 . H143 . 0.965 no
C14 . H141 . 0.972 no
C14 . H142 . 0.950 no
Cl15 . O16 3_655 1.4514(18) yes
Cl15 . O16 5_665 1.4514(18) yes
Cl15 . O16 . 1.4514(18) yes
Cl15 . O17 . 1.428(3) yes
N18 . C19 . 1.264(7) yes
N18 . C23 . 1.437(6) yes
N18 . C24 . 1.399(7) yes
N18 . C27 . 1.237(7) yes
C19 . C20 . 1.391(8) yes
C19 . H191 . 0.924 no
C20 . C21 . 1.268(8) yes
C20 . C28 . 1.476(9) yes
C21 . C22 . 1.504(7) yes
C21 . H211 . 0.944 no
C21 . C25 . 1.461(8) yes
C21 . C26 . 1.267(9) yes
C21 . H211 . 0.944 no
C22 . C23 . 1.374(8) yes
C22 . H221 . 0.928 no
C23 . H231 . 0.925 no
C24 . C25 . 1.375(9) yes
C24 . H241 . 0.917 no
C25 . C29 . 1.531(10) yes
C26 . C27 . 1.387(10) yes
C26 . H261 . 0.924 no
C27 . H271 . 0.926 no
C28 . H281 . 0.955 no
C28 . H282 . 0.947 no
C28 . H283 . 0.960 no
C29 . H293 . 0.953 no
C29 . H292 . 0.954 no
C29 . H291 . 0.955 no
