#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/26/7002639.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_7002639
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        'Stephanie Taylor ST14'
_chemical_formula_moiety         'C42 H42 Cl1 Mn3 N6 O11. (C4 H10 O)'
_chemical_formula_sum            'C46 H52 Cl Mn3 N6 O12'
_chemical_formula_weight         1081.20
_space_group_IT_number           147
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3'
_symmetry_space_group_name_H-M   'P -3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             08-11-25
_audit_creation_method           CRYSTALS_ver_12.85
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   15.9022(10)
_cell_length_b                   15.9022(10)
_cell_length_c                   10.5328(8)
_cell_measurement_reflns_used    9790
_cell_measurement_temperature    150
_cell_measurement_theta_max      26
_cell_measurement_theta_min      2
_cell_volume                     2306.7(3)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0519
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            72611
_diffrn_reflns_theta_full        26.352
_diffrn_reflns_theta_max         26.352
_diffrn_reflns_theta_min         1.479
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.937
_exptl_absorpt_correction_T_max  0.80
_exptl_absorpt_correction_T_min  0.67
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.56
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1032
_exptl_crystal_recrystallization_method
;
Diffusion of ether into MeOH solution
;
_exptl_crystal_size_max          0.68
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.24
_platon_squeeze_details
;
;
_refine_diff_density_max         0.61
_refine_diff_density_min         -0.49
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1277
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         3135
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0528
_refine_ls_shift/su_max          0.000873
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method= Modified Sheldrick
w=1/[σ²(F²) + ( 0.05P)² + 4.82P]
,where P=(max(Fo²,0) + 2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1272
_refine_ls_wR_factor_gt          0.1263
_refine_ls_wR_factor_ref         0.1272
_reflns_limit_h_max              9
_reflns_limit_h_min              -19
_reflns_limit_k_max              19
_reflns_limit_k_min              0
_reflns_limit_l_max              13
_reflns_limit_l_min              0
_reflns_number_gt                3082
_reflns_number_total             3148
_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   0.0540
_oxford_refine_ls_scale          0.3930(8)
_oxford_reflns_number_all        3135
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_oxford_structure_analysis_title 'eb8178 in P-3'
_cod_data_source_file            b911820a.txt
_cod_data_source_block           EB8178
_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 '
_cod_original_formula_sum        'C46 H52 Cl1 Mn3 N6 O12'
_cod_database_code               7002639
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
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 0.55489(3) 0.34469(3) 0.41645(5) 0.0258 1.0000 Uani . . . . . . .
O2 O 0.90838(15) 0.55137(15) 0.3664(2) 0.0331 1.0000 Uani . . . . . . .
C3 C 0.9363(2) 0.6445(2) 0.3583(3) 0.0261 1.0000 Uani . . . . . . .
C4 C 1.0356(2) 0.7110(2) 0.3402(3) 0.0317 1.0000 Uani . . . . . . .
C5 C 1.0687(2) 0.8090(2) 0.3279(4) 0.0386 1.0000 Uani . . . . . . .
C6 C 1.0055(3) 0.8448(2) 0.3333(4) 0.0456 1.0000 Uani . . . . . . .
C7 C 0.9080(3) 0.7810(2) 0.3510(4) 0.0384 1.0000 Uani . . . . . . .
C8 C 0.8719(2) 0.6809(2) 0.3638(3) 0.0269 1.0000 Uani . . . . . . .
C9 C 0.7689(2) 0.6185(2) 0.3818(3) 0.0269 1.0000 Uani . . . . . . .
N10 N 0.72674(17) 0.52651(17) 0.4013(3) 0.0255 1.0000 Uani . . . . . . .
O11 O 0.62843(15) 0.48245(15) 0.4171(3) 0.0364 1.0000 Uani . . . . . . .
O12 O 0.6667 0.3333 0.4444(4) 0.0248 1.0000 Uani S T . . . . .
Cl13 Cl 0.6667 0.3333 0.14096(15) 0.0407 1.0000 Uani S T . . . . .
O14 O 0.6667 0.3333 0.0060(5) 0.0608 1.0000 Uani S T . . . . .
O15 O 0.5892(2) 0.3473(2) 0.1880(3) 0.0515 1.0000 Uani . . . . . . .
N16 N 0.51441(18) 0.34285(18) 0.6228(3) 0.0295 1.0000 Uani . . . . . . .
C17 C 0.4840(3) 0.4047(3) 0.6561(4) 0.0372 1.0000 Uani . . . . . . .
C18 C 0.4512(3) 0.4075(3) 0.7759(4) 0.0469 1.0000 Uani . . . . . . .
C19 C 0.4473(3) 0.3439(4) 0.8681(4) 0.0521 1.0000 Uani . U . . . . .
C20 C 0.4813(3) 0.2809(3) 0.8335(4) 0.0463 1.0000 Uani . . . . . . .
C21 C 0.5135(2) 0.2831(2) 0.7131(4) 0.0352 1.0000 Uani . . . . . . .
C22 C 0.4031(5) 0.3364(5) 0.9983(5) 0.0832 1.0000 Uani D U . . . . .
C23 C 0.2923(7) 0.2589(10) 0.9933(10) 0.1171 0.600(11) Uani D U P 1 1 . .
C24 C 0.3622(13) 0.4037(13) 1.0118(12) 0.0840 0.400(11) Uani . U P 1 2 . .
H41 H 1.0800 0.6861 0.3372 0.0362 1.0000 Uiso R . . . . . .
H51 H 1.1357 0.8525 0.3131 0.0433 1.0000 Uiso R . . . . . .
H61 H 1.0292 0.9124 0.3216 0.0523 1.0000 Uiso R . . . . . .
H71 H 0.8644 0.8054 0.3527 0.0441 1.0000 Uiso R . . . . . .
H91 H 0.7294 0.6481 0.3785 0.0319 1.0000 Uiso R . . . . . .
H171 H 0.4862 0.4487 0.5945 0.0490 1.0000 Uiso R . . . . . .
H181 H 0.4308 0.4513 0.7941 0.0615 1.0000 Uiso R . . . . . .
H201 H 0.4815 0.2368 0.8943 0.0595 1.0000 Uiso R . . . . . .
H211 H 0.5351 0.2392 0.6899 0.0434 1.0000 Uiso R . . . . . .
H232 H 0.2719 0.2459 1.0811 0.1398 0.600(11) Uiso R . P 1 1 . .
H231 H 0.2928 0.2054 0.9544 0.1402 0.600(11) Uiso R . P 1 1 . .
H233 H 0.2586 0.2839 0.9451 0.1403 0.600(11) Uiso R . P 1 1 . .
H242 H 0.3309 0.3942 1.0929 0.1490 0.400(11) Uiso R . P 1 2 . .
H241 H 0.4138 0.4702 1.0046 0.1489 0.400(11) Uiso R . P 1 2 . .
H243 H 0.3158 0.3890 0.9455 0.1490 0.400(11) Uiso R . P 1 2 . .
H221 H 0.4372 0.3205 1.0588 0.1145 0.600(11) Uiso R . P 1 1 . .
H222 H 0.4081 0.3967 1.0203 0.1145 0.600(11) Uiso R . P 1 1 . .
H223 H 0.4530 0.3544 1.0597 0.1145 0.400(11) Uiso R . P 1 2 . .
H224 H 0.3530 0.2715 1.0133 0.1145 0.400(11) Uiso R . P 1 2 . .
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
N10 3_655 Mn1 . O2 3_655 89.89(10) yes
N10 3_655 Mn1 . Mn1 3_655 59.51(7) yes
O2 3_655 Mn1 . Mn1 3_655 146.75(7) yes
N10 3_655 Mn1 . O11 . 175.22(11) yes
O2 3_655 Mn1 . O11 . 87.00(9) yes
Mn1 3_655 Mn1 . O11 . 122.55(6) yes
N10 3_655 Mn1 . O12 . 90.12(7) yes
O2 3_655 Mn1 . O12 . 172.55(14) yes
Mn1 3_655 Mn1 . O12 . 31.18(3) yes
O11 . Mn1 . O12 . 92.48(7) yes
N10 3_655 Mn1 . O15 . 87.28(11) yes
O2 3_655 Mn1 . O15 . 85.80(10) yes
Mn1 3_655 Mn1 . O15 . 80.43(6) yes
O11 . Mn1 . O15 . 88.87(11) yes
O12 . Mn1 . O15 . 86.76(13) yes
N10 3_655 Mn1 . N16 . 92.58(10) yes
O2 3_655 Mn1 . N16 . 90.34(10) yes
Mn1 3_655 Mn1 . N16 . 102.82(7) yes
O11 . Mn1 . N16 . 91.07(10) yes
O12 . Mn1 . N16 . 97.10(13) yes
O15 . Mn1 . N16 . 176.13(9) yes
Mn1 5_665 O2 . C3 . 130.84(19) yes
O2 . C3 . C4 . 118.4(3) yes
O2 . C3 . C8 . 123.6(3) yes
C4 . C3 . C8 . 118.0(3) yes
C3 . C4 . C5 . 120.9(3) yes
C3 . C4 . H41 . 118.1 no
C5 . C4 . H41 . 121.0 no
C4 . C5 . C6 . 121.1(3) yes
C4 . C5 . H51 . 119.6 no
C6 . C5 . H51 . 119.3 no
C5 . C6 . C7 . 119.0(3) yes
C5 . C6 . H61 . 120.0 no
C7 . C6 . H61 . 120.9 no
C6 . C7 . C8 . 121.4(3) yes
C6 . C7 . H71 . 119.0 no
C8 . C7 . H71 . 119.6 no
C3 . C8 . C7 . 119.5(3) yes
C3 . C8 . C9 . 122.1(3) yes
C7 . C8 . C9 . 118.3(3) yes
C8 . C9 . N10 . 124.9(3) yes
C8 . C9 . H91 . 117.2 no
N10 . C9 . H91 . 117.9 no
Mn1 5_665 N10 . C9 . 127.2(2) yes
Mn1 5_665 N10 . O11 . 118.26(17) yes
C9 . N10 . O11 . 114.5(2) yes
N10 . O11 . Mn1 . 118.56(16) yes
Mn1 . O12 . Mn1 5_665 117.64(6) yes
Mn1 . O12 . Mn1 3_655 117.64(6) yes
Mn1 5_665 O12 . Mn1 3_655 117.64(6) yes
O15 5_665 Cl13 . O15 3_655 108.89(13) yes
O15 5_665 Cl13 . O14 . 110.05(13) yes
O15 3_655 Cl13 . O14 . 110.05(13) yes
O15 5_665 Cl13 . O15 . 108.89(13) yes
O15 3_655 Cl13 . O15 . 108.89(13) yes
O14 . Cl13 . O15 . 110.05(13) yes
Mn1 . O15 . Cl13 . 122.05(16) yes
Mn1 . N16 . C17 . 116.5(2) yes
Mn1 . N16 . C21 . 126.4(2) yes
C17 . N16 . C21 . 117.0(3) yes
N16 . C17 . C18 . 123.0(3) yes
N16 . C17 . H171 . 118.1 no
C18 . C17 . H171 . 118.8 no
C17 . C18 . C19 . 120.1(4) yes
C17 . C18 . H181 . 119.8 no
C19 . C18 . H181 . 120.1 no
C18 . C19 . C20 . 116.6(4) yes
C18 . C19 . C22 . 122.9(4) yes
C20 . C19 . C22 . 120.4(4) yes
C19 . C20 . C21 . 119.8(4) yes
C19 . C20 . H201 . 119.7 no
C21 . C20 . H201 . 120.5 no
C20 . C21 . N16 . 123.4(3) yes
C20 . C21 . H211 . 119.3 no
N16 . C21 . H211 . 117.3 no
C19 . C22 . C23 . 109.1(5) yes
C19 . C22 . H221 . 108.9 no
C23 . C22 . H221 . 112.3 no
C19 . C22 . H222 . 109.8 no
C23 . C22 . H222 . 107.3 no
H221 . C22 . H222 . 109.5 no
C19 . C22 . C24 . 112.1(6) yes
C19 . C22 . H223 . 107.9 no
C24 . C22 . H223 . 108.2 no
C19 . C22 . H224 . 109.8 no
C24 . C22 . H224 . 109.3 no
H223 . C22 . H224 . 109.5 no
C22 . C23 . H232 . 105.1 no
C22 . C23 . H231 . 102.1 no
H232 . C23 . H231 . 112.0 no
C22 . C23 . H233 . 109.5 no
H232 . C23 . H233 . 113.5 no
H231 . C23 . H233 . 113.6 no
C22 . C24 . H242 . 110.1 no
C22 . C24 . H241 . 109.7 no
H242 . C24 . H241 . 109.5 no
C22 . C24 . H243 . 108.1 no
H242 . C24 . H243 . 109.6 no
H241 . C24 . H243 . 109.9 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 . N10 3_655 2.001(2) yes
Mn1 . O2 3_655 1.871(2) yes
Mn1 . Mn1 3_655 3.2465(7) yes
Mn1 . O11 . 1.899(2) yes
Mn1 . O12 . 1.8974(7) yes
Mn1 . O15 . 2.463(3) yes
Mn1 . N16 . 2.263(3) yes
O2 . C3 . 1.319(4) yes
C3 . C4 . 1.406(4) yes
C3 . C8 . 1.409(4) yes
C4 . C5 . 1.379(5) yes
C4 . H41 . 0.968 no
C5 . C6 . 1.382(5) yes
C5 . H51 . 0.950 no
C6 . C7 . 1.376(5) yes
C6 . H61 . 0.953 no
C7 . C8 . 1.402(4) yes
C7 . H71 . 0.949 no
C8 . C9 . 1.441(4) yes
C9 . N10 . 1.285(4) yes
C9 . H91 . 0.955 no
N10 . O11 . 1.366(3) yes
Cl13 . O15 5_665 1.445(3) yes
Cl13 . O15 3_655 1.445(3) yes
Cl13 . O14 . 1.422(5) yes
Cl13 . O15 . 1.445(3) yes
N16 . C17 . 1.342(4) yes
N16 . C21 . 1.339(4) yes
C17 . C18 . 1.375(5) yes
C17 . H171 . 0.942 no
C18 . C19 . 1.381(6) yes
C18 . H181 . 0.925 no
C19 . C20 . 1.405(6) yes
C19 . C22 . 1.518(6) yes
C20 . C21 . 1.361(6) yes
C20 . H201 . 0.951 no
C21 . H211 . 0.950 no
C22 . C23 . 1.567(8) yes
C22 . H221 . 0.950 no
C22 . H222 . 0.950 no
C22 . C24 . 1.512(15) yes
C22 . H223 . 0.950 no
C22 . H224 . 0.950 no
C23 . H232 . 0.967 no
C23 . H231 . 0.948 no
C23 . H233 . 0.957 no
C24 . H242 . 0.962 no
C24 . H241 . 0.964 no
C24 . H243 . 0.956 no
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 0.000 0.000 0.000 114.8 71.6
2 0.000 0.000 0.500 7.0 1.5
