#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:15:29 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179101 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/63/4306368.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_4306368
loop_
_publ_author_name
'Patrick L. Feng'
'Changhyun Koo'
'John J. Henderson'
'Motohiro Nakano'
'Stephen Hill'
'Enrique del Barco'
'David N. Hendrickson'
_publ_contact_author_address
;
Department of Chemistry and Biochemistry
University of California-San Diego
La Jolla, CA 92093
USA
;
_publ_contact_author_email       dhendrickson@ucsd.edu
_publ_contact_author_name        'David N. Hendrickson'
_publ_section_title
;
Single-Molecule-Magnet Behavior and Spin Changes Affected by Crystal
Packing Effects
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8610
_journal_page_last               8612
_journal_paper_doi               10.1021/ic801208z
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C21 H12 Cl2 Mn3 N21 O7 Zn2, 3(C24 H20 As)'
_chemical_formula_sum            'C93 H72 As3 Cl2 Mn3 N21 O7 Zn2'
_chemical_formula_weight         2186.98
_space_group_IT_number           167
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            12
_cell_length_a                   20.282(3)
_cell_length_b                   20.282(3)
_cell_length_c                   83.734(12)
_cell_measurement_reflns_used    5855
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.02
_cell_measurement_theta_min      2.14
_cell_volume                     29830(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    ORTEP32
_computing_publication_material  WINGX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0628
_diffrn_reflns_av_sigmaI/netI    0.0181
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       99
_diffrn_reflns_limit_l_min       -99
_diffrn_reflns_number            171334
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.14
_exptl_absorpt_coefficient_mu    1.953
_exptl_absorpt_correction_T_max  0.759
_exptl_absorpt_correction_T_min  0.752
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown-green
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       pyramid
_exptl_crystal_F_000             13212
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         2.379
_refine_diff_density_min         -1.274
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     394
_refine_ls_number_reflns         5855
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0556
_refine_ls_shift/su_max          0.144
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0755P)²+248.3649P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1496
_refine_ls_wR_factor_ref         0.1532
_reflns_number_gt                5275
_reflns_number_total             5855
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801208z_si_002_3.cif
_cod_data_source_block           3
_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_cell_volume        29830(7)
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_database_code               4306368
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'
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
C29 C 0.8330(4) 0.0170(4) 0.97584(8) 0.0825(19) Uani 1 1 d . . .
H29 H 0.8588 0.0169 0.9667 0.099 Uiso 1 1 calc R . .
C28 C 0.8374(5) -0.0193(4) 0.98961(9) 0.088(2) Uani 1 1 d . . .
H28 H 0.8669 -0.0426 0.9897 0.105 Uiso 1 1 calc R . .
C30 C 0.7909(5) 0.0525(5) 0.97575(8) 0.093(2) Uani 1 1 d . . .
H30 H 0.7880 0.0761 0.9665 0.112 Uiso 1 1 calc R . .
C17 C 0.4394(5) -0.1144(7) 1.01043(12) 0.121(4) Uani 1 1 d . . .
H17 H 0.3874 -0.1435 1.0084 0.145 Uiso 1 1 calc R . .
C18 C 0.4654(5) -0.0628(8) 1.02149(14) 0.137(4) Uani 1 1 d . . .
H18 H 0.4314 -0.0542 1.0274 0.165 Uiso 1 1 calc R . .
C10 C 0.7238(7) 0.2367(6) 1.02577(17) 0.153(5) Uani 1 1 d . . .
H10 H 0.7033 0.2608 1.0198 0.183 Uiso 1 1 calc R . .
C13 C 0.8162(8) 0.1731(7) 1.0279(2) 0.207(8) Uani 1 1 d . . .
H13 H 0.8512 0.1564 1.0271 0.248 Uiso 1 1 calc R . .
C12 C 0.8379(12) 0.2576(8) 1.03142(19) 0.259(12) Uani 1 1 d . . .
H12 H 0.8874 0.2986 1.0314 0.311 Uiso 1 1 calc R . .
C11 C 0.760(2) 0.2646(14) 1.0352(3) 0.36(2) Uani 1 1 d . . .
H11 H 0.7508 0.2882 1.0438 0.437 Uiso 1 1 calc R . .
C16 C 0.4874(6) -0.1241(9) 1.0023(2) 0.229(10) Uani 1 1 d . . .
H16 H 0.4696 -0.1593 0.9940 0.275 Uiso 1 1 calc R . .
C15 C 0.5660(5) -0.0835(7) 1.00540(18) 0.187(7) Uani 1 1 d . . .
H15 H 0.5989 -0.0935 0.9995 0.225 Uiso 1 1 calc R . .
Zn1 Zn 0.0000 0.0000 0.061948(9) 0.0322(2) Uani 1 3 d S . .
Zn2 Zn 0.0000 0.0000 0.136650(10) 0.0415(2) Uani 1 3 d S . .
Mn1 Mn -0.09818(3) -0.08710(3) 0.099648(7) 0.02915(17) Uani 1 1 d . . .
Cl1 Cl 0.0000 0.0000 0.03519(3) 0.0676(6) Uani 1 3 d S . .
Cl2 Cl 0.0000 0.0000 0.16361(3) 0.0691(7) Uani 1 3 d S . .
O2 O -0.14659(15) -0.02685(14) 0.09836(3) 0.0337(6) Uani 1 1 d . . .
O1 O 0.0000 0.0000 0.09985(5) 0.0290(10) Uani 1 3 d S . .
N1 N -0.08737(18) -0.09291(17) 0.07188(4) 0.0313(7) Uani 1 1 d . . .
N2 N -0.1253(2) -0.1544(2) 0.06586(4) 0.0402(8) Uani 1 1 d . . .
N4 N -0.0977(2) -0.0819(2) 0.12713(4) 0.0417(8) Uani 1 1 d . . .
O3 O -0.19563(15) -0.17393(15) 0.09933(4) 0.0364(6) Uani 1 1 d . . .
N7 N -0.04988(18) -0.15325(18) 0.10013(4) 0.0337(7) Uani 1 1 d . . .
N5 N -0.1566(2) -0.1097(2) 0.13440(5) 0.0479(9) Uani 1 1 d . . .
C1 C -0.0854(2) -0.2270(2) 0.10080(6) 0.0439(10) Uani 1 1 d . . .
C7 C -0.2177(3) -0.2464(3) 0.10174(7) 0.0509(12) Uani 1 1 d . . .
N3 N -0.1633(3) -0.2143(2) 0.06062(6) 0.0646(13) Uani 1 1 d . . .
C2 C -0.1668(3) -0.2748(3) 0.10209(8) 0.0596(14) Uani 1 1 d . . .
N6 N -0.2134(3) -0.1384(3) 0.14139(6) 0.0755(15) Uani 1 1 d . . .
C6 C -0.2959(3) -0.2974(3) 0.10372(11) 0.087(2) Uani 1 1 d . . .
H6 H -0.3299 -0.2793 0.1037 0.104 Uiso 1 1 calc R . .
C3 C -0.1960(3) -0.3534(3) 0.10378(12) 0.106(3) Uani 1 1 d . . .
H3 H -0.1629 -0.3726 0.1036 0.128 Uiso 1 1 calc R . .
C4 C -0.2726(4) -0.4025(4) 0.10576(18) 0.164(6) Uani 1 1 d . . .
H4 H -0.2910 -0.4543 0.1071 0.197 Uiso 1 1 calc R . .
C5 C -0.3223(4) -0.3737(4) 0.10566(17) 0.157(5) Uani 1 1 d . . .
H5 H -0.3743 -0.4068 0.1069 0.189 Uiso 1 1 calc R . .
As1 As 0.70014(3) 0.01972(3) 1.021158(6) 0.05458(19) Uani 1 1 d . . .
C23 C 0.7366(2) -0.0999(2) 1.06520(5) 0.0386(9) Uani 1 1 d . . .
H23 H 0.7444 -0.1246 1.0737 0.046 Uiso 1 1 calc R . .
C22 C 0.6659(2) -0.1310(3) 1.05822(6) 0.0445(10) Uani 1 1 d . . .
H22 H 0.6255 -0.1758 1.0622 0.053 Uiso 1 1 calc R . .
C26 C 0.7549(3) 0.0167(3) 1.00271(6) 0.0579(13) Uani 1 1 d . . .
C25 C 0.7859(3) 0.0034(3) 1.04658(7) 0.0615(15) Uani 1 1 d . . .
H25 H 0.8261 0.0490 1.0428 0.074 Uiso 1 1 calc R . .
C20 C 0.7157(3) -0.0293(3) 1.03918(5) 0.0443(10) Uani 1 1 d . . .
C14 C 0.5928(3) -0.0317(3) 1.01662(7) 0.0638(15) Uani 1 1 d . . .
C21 C 0.6549(3) -0.0954(3) 1.04518(6) 0.0492(11) Uani 1 1 d . . .
H21 H 0.6071 -0.1158 1.0405 0.059 Uiso 1 1 calc R . .
C24 C 0.7956(3) -0.0326(3) 1.05963(6) 0.0560(13) Uani 1 1 d . . .
H24 H 0.8427 -0.0110 1.0647 0.067 Uiso 1 1 calc R . .
C31 C 0.7527(4) 0.0541(4) 0.98913(7) 0.084(2) Uani 1 1 d . . .
H31 H 0.7257 0.0800 0.9891 0.101 Uiso 1 1 calc R . .
C9 C 0.7065(8) 0.1641(6) 1.02195(16) 0.189(7) Uani 1 1 d . . .
H9 H 0.6675 0.1415 1.0145 0.227 Uiso 1 1 calc R . .
C8 C 0.7306(5) 0.1221(4) 1.02615(10) 0.094(3) Uani 1 1 d . . .
C27 C 0.7975(4) -0.0202(4) 1.00302(8) 0.0746(17) Uani 1 1 d . . .
H27 H 0.7989 -0.0452 1.0122 0.089 Uiso 1 1 calc R . .
C19 C 0.5444(5) -0.0189(7) 1.02487(11) 0.128(4) Uani 1 1 d . . .
H19 H 0.5621 0.0183 1.0328 0.154 Uiso 1 1 calc R . .
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'
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'
Cl Cl 0.1484 0.1585 '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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 '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
C30 C29 C28 120.4(7) . . ?
C27 C28 C29 119.2(7) . . ?
C29 C30 C31 121.1(7) . . ?
C16 C17 C18 118.0(9) . . ?
C17 C18 C19 121.6(11) . . ?
C11 C10 C9 120.2(14) . . ?
C8 C13 C12 111.3(13) . . ?
C13 C12 C11 111.3(15) . . ?
C10 C11 C12 104(3) . . ?
C17 C16 C15 122.6(11) . . ?
C14 C15 C16 119.7(10) . . ?
N1 Zn1 N1 104.10(11) 2 . ?
N1 Zn1 N1 104.10(11) 2 3 ?
N1 Zn1 N1 104.10(11) . 3 ?
N1 Zn1 Cl1 114.42(9) 2 . ?
N1 Zn1 Cl1 114.42(9) . . ?
N1 Zn1 Cl1 114.42(9) 3 . ?
N4 Zn2 N4 105.27(12) . 2 ?
N4 Zn2 N4 105.27(12) . 3 ?
N4 Zn2 N4 105.26(12) 2 3 ?
N4 Zn2 Cl2 113.41(10) . . ?
N4 Zn2 Cl2 113.41(10) 2 . ?
N4 Zn2 Cl2 113.41(10) 3 . ?
O3 Mn1 O1 179.64(17) . . ?
O3 Mn1 O2 87.85(11) . . ?
O1 Mn1 O2 92.34(8) . . ?
O3 Mn1 N7 90.58(12) . . ?
O1 Mn1 N7 89.22(9) . . ?
O2 Mn1 N7 177.40(13) . . ?
O3 Mn1 N4 92.05(13) . . ?
O1 Mn1 N4 88.26(16) . . ?
O2 Mn1 N4 91.06(13) . . ?
N7 Mn1 N4 91.06(14) . . ?
O3 Mn1 N1 91.13(12) . . ?
O1 Mn1 N1 88.54(16) . . ?
O2 Mn1 N1 93.84(12) . . ?
N7 Mn1 N1 84.13(13) . . ?
N4 Mn1 N1 174.26(12) . . ?
N7 O2 Mn1 118.8(2) 3 . ?
Mn1 O1 Mn1 119.992(7) 2 . ?
Mn1 O1 Mn1 119.992(7) 2 3 ?
Mn1 O1 Mn1 119.992(7) . 3 ?
N2 N1 Zn1 127.4(3) . . ?
N2 N1 Mn1 116.2(3) . . ?
Zn1 N1 Mn1 115.07(14) . . ?
N3 N2 N1 177.4(5) . . ?
N5 N4 Zn2 121.7(3) . . ?
N5 N4 Mn1 120.3(3) . . ?
Zn2 N4 Mn1 114.51(16) . . ?
C7 O3 Mn1 130.8(3) . . ?
C1 N7 O2 114.7(3) . 2 ?
C1 N7 Mn1 126.4(3) . . ?
O2 N7 Mn1 118.7(2) 2 . ?
N6 N5 N4 178.1(6) . . ?
N7 C1 C2 124.6(4) . . ?
O3 C7 C6 117.9(4) . . ?
O3 C7 C2 123.2(4) . . ?
C6 C7 C2 118.9(4) . . ?
C3 C2 C7 119.0(5) . . ?
C3 C2 C1 117.6(5) . . ?
C7 C2 C1 123.3(4) . . ?
C5 C6 C7 120.4(5) . . ?
C4 C3 C2 121.4(6) . . ?
C3 C4 C5 119.1(6) . . ?
C6 C5 C4 121.1(6) . . ?
C8 As1 C20 110.3(2) . . ?
C8 As1 C26 109.6(3) . . ?
C20 As1 C26 111.6(2) . . ?
C8 As1 C14 107.3(3) . . ?
C20 As1 C14 108.0(2) . . ?
C26 As1 C14 109.9(3) . . ?
C24 C23 C22 120.3(4) . . ?
C23 C22 C21 119.8(4) . . ?
C31 C26 C27 120.6(6) . . ?
C31 C26 As1 117.8(5) . . ?
C27 C26 As1 121.6(4) . . ?
C20 C25 C24 119.1(4) . . ?
C25 C20 C21 120.5(4) . . ?
C25 C20 As1 120.1(3) . . ?
C21 C20 As1 119.3(3) . . ?
C15 C14 C19 118.8(8) . . ?
C15 C14 As1 118.6(6) . . ?
C19 C14 As1 122.6(6) . . ?
C20 C21 C22 119.5(4) . . ?
C23 C24 C25 120.7(4) . . ?
C30 C31 C26 119.1(7) . . ?
C8 C9 C10 134.6(9) . . ?
C9 C8 C13 105.8(10) . . ?
C9 C8 As1 132.3(6) . . ?
C13 C8 As1 113.8(7) . . ?
C28 C27 C26 119.6(6) . . ?
C14 C19 C18 119.2(10) . . ?
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
C29 C30 1.366(10) . ?
C29 C28 1.395(10) . ?
C28 C27 1.379(10) . ?
C30 C31 1.371(10) . ?
C17 C16 1.281(16) . ?
C17 C18 1.296(16) . ?
C18 C19 1.419(12) . ?
C10 C11 1.03(2) . ?
C10 C9 1.370(13) . ?
C13 C8 1.520(15) . ?
C13 C12 1.57(2) . ?
C12 C11 1.69(3) . ?
C16 C15 1.405(12) . ?
C15 C14 1.309(12) . ?
Zn1 N1 2.011(3) 2 ?
Zn1 N1 2.011(3) . ?
Zn1 N1 2.011(3) 3 ?
Zn1 Cl1 2.240(2) . ?
Zn2 N4 2.007(4) . ?
Zn2 N4 2.007(4) 2 ?
Zn2 N4 2.007(4) 3 ?
Zn2 Cl2 2.257(2) . ?
Mn1 O3 1.878(3) . ?
Mn1 O1 1.8890(6) . ?
Mn1 O2 1.915(3) . ?
Mn1 N7 2.019(3) . ?
Mn1 N4 2.303(4) . ?
Mn1 N1 2.344(3) . ?
O2 N7 1.359(4) 3 ?
O1 Mn1 1.8890(6) 2 ?
O1 Mn1 1.8890(6) 3 ?
N1 N2 1.201(5) . ?
N2 N3 1.151(5) . ?
N4 N5 1.201(5) . ?
O3 C7 1.320(5) . ?
N7 C1 1.297(5) . ?
N7 O2 1.359(4) 2 ?
N5 N6 1.157(6) . ?
C1 C2 1.440(6) . ?
C7 C6 1.403(7) . ?
C7 C2 1.413(7) . ?
C2 C3 1.402(7) . ?
C6 C5 1.372(9) . ?
C3 C4 1.372(9) . ?
C4 C5 1.396(10) . ?
As1 C8 1.894(7) . ?
As1 C20 1.917(4) . ?
As1 C26 1.921(6) . ?
As1 C14 1.925(5) . ?
C23 C24 1.370(7) . ?
C23 C22 1.376(6) . ?
C22 C21 1.388(6) . ?
C26 C31 1.380(8) . ?
C26 C27 1.398(8) . ?
C25 C20 1.381(6) . ?
C25 C24 1.383(7) . ?
C20 C21 1.384(7) . ?
C14 C19 1.326(11) . ?
C9 C8 1.226(11) . ?
