#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:21:52 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179057 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/19/4301980.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_4301980
loop_
_publ_author_name
'Patrick L. Feng'
'Changhyun Koo'
'John J. Henderson'
'Motohiro Nakano'
'Stephen Hill'
'Enrique del Barco'
'David N. Hendrickson'
'Paul Manning'
_publ_contact_author_address
;
Department of Chemistry and Biochemistry
University of California-San Diego
La Jolla, CA 92092
USA
;
_publ_contact_author_email       dhendrickson@ucsd.edu
_publ_contact_author_name        'David N. Hendrickson'
_publ_section_title
;
Nanomodulation of Molecular Nanomagnets
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3480
_journal_page_last               3492
_journal_paper_doi               10.1021/ic802336k
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C24 H21 Cl2 Mn3 N21 O7 Zn2, 3(C8 H20 N)'
_chemical_formula_sum            'C48 H81 Cl2 Mn3 N24 O7 Zn2'
_chemical_formula_weight         1472.87
_space_group_IT_number           161
_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            6
_cell_length_a                   13.5805(13)
_cell_length_b                   13.5805(13)
_cell_length_c                   61.748(6)
_cell_measurement_reflns_used    3857
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.02
_cell_measurement_theta_min      2.18
_cell_volume                     9862.5(16)
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega and phi 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  0.0316
_diffrn_reflns_av_sigmaI/netI    0.0204
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       72
_diffrn_reflns_limit_l_min       -72
_diffrn_reflns_number            48251
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    1.426
_exptl_absorpt_correction_T_max  0.652
_exptl_absorpt_correction_T_min  0.604
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       pyramid
_exptl_crystal_F_000             4572
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.778
_refine_diff_density_min         -0.352
_refine_diff_density_rms         0.082
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.05(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         3857
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0526
_refine_ls_shift/su_max          0.471
_refine_ls_shift/su_mean         0.053
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0887P)²+41.3344P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1436
_refine_ls_wR_factor_ref         0.1457
_reflns_number_gt                3625
_reflns_number_total             3857
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic802336k_si_002_6.cif
_cod_data_source_block           6
_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        9862.4(17)
_cod_original_sg_symbol_H-M      'R 3 c'
_cod_database_code               4301980
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'
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
N8 N 0.0055(7) 0.6072(5) 0.91022(10) 0.0797(19) Uani 1 1 d . . .
N4 N -0.0784(9) -0.3138(7) 0.01891(12) 0.096(2) Uani 1 1 d . . .
C14 C -0.1051(10) 0.6571(9) 0.88546(18) 0.103(3) Uani 1 1 d . . .
H14A H -0.0850 0.7200 0.8759 0.155 Uiso 1 1 calc R . .
H14B H -0.1773 0.6348 0.8920 0.155 Uiso 1 1 calc R . .
H14C H -0.1098 0.5944 0.8774 0.155 Uiso 1 1 calc R . .
C12 C 0.1212(17) 0.5636(14) 0.9373(2) 0.143(7) Uani 1 1 d . . .
H12A H 0.1278 0.5676 0.9528 0.214 Uiso 1 1 calc R . .
H12B H 0.1907 0.5746 0.9311 0.214 Uiso 1 1 calc R . .
H12C H 0.0596 0.4904 0.9332 0.214 Uiso 1 1 calc R . .
C16 C -0.1646(14) 0.5166(11) 0.9356(2) 0.129(5) Uani 1 1 d . . .
H16A H -0.1258 0.5934 0.9408 0.194 Uiso 1 1 calc R . .
H16B H -0.1825 0.4651 0.9475 0.194 Uiso 1 1 calc R . .
H16C H -0.2335 0.5017 0.9284 0.194 Uiso 1 1 calc R . .
C11 C 0.0979(9) 0.6561(10) 0.92918(16) 0.100(3) Uani 1 1 d . . .
H11A H 0.1678 0.7201 0.9238 0.120 Uiso 1 1 calc R . .
H11B H 0.0702 0.6826 0.9410 0.120 Uiso 1 1 calc R . .
C15 C -0.0808(18) 0.4987(9) 0.9180(3) 0.178(9) Uani 1 1 d . . .
H15A H -0.0460 0.4600 0.9251 0.214 Uiso 1 1 calc R . .
H15B H -0.1259 0.4522 0.9059 0.214 Uiso 1 1 calc R . .
C9 C 0.0655(19) 0.565(2) 0.8931(3) 0.181(8) Uani 1 1 d . . .
H9A H 0.0791 0.5082 0.8996 0.217 Uiso 1 1 calc R . .
H9B H 0.0162 0.5312 0.8806 0.217 Uiso 1 1 calc R . .
C10 C 0.1797(18) 0.668(2) 0.8857(3) 0.198(10) Uani 1 1 d . . .
H10A H 0.1739 0.7357 0.8861 0.297 Uiso 1 1 calc R . .
H10B H 0.1966 0.6555 0.8712 0.297 Uiso 1 1 calc R . .
H10C H 0.2392 0.6769 0.8953 0.297 Uiso 1 1 calc R . .
C13 C -0.0075(14) 0.6954(10) 0.9044(2) 0.121(4) Uani 1 1 d . . .
H13A H 0.0643 0.7568 0.8991 0.146 Uiso 1 1 calc R . .
H13B H -0.0295 0.7229 0.9170 0.146 Uiso 1 1 calc R . .
Zn1 Zn 0.0000 0.0000 0.013987(18) 0.0432(3) Uani 1 3 d S . .
Zn2 Zn 0.0000 0.0000 -0.08577(2) 0.0524(3) Uani 1 3 d S . .
Mn1 Mn -0.10001(7) -0.15839(7) -0.035098(14) 0.0449(2) Uani 1 1 d . . .
Cl1 Cl 0.0000 0.0000 0.05031(5) 0.0696(9) Uani 1 3 d S . .
Cl2 Cl 0.0000 0.0000 -0.12239(7) 0.1015(14) Uani 1 3 d S . .
N2 N -0.0797(4) -0.1589(4) 0.00244(9) 0.0478(12) Uani 1 1 d . . .
O1 O 0.0000 0.0000 -0.03493(15) 0.0402(12) Uani 1 3 d S . .
O3 O 0.0255(4) -0.1864(3) -0.03824(7) 0.0539(10) Uani 1 1 d . . .
N5 N -0.1193(5) -0.1469(4) -0.07240(9) 0.0551(13) Uani 1 1 d . . .
N1 N -0.2286(4) -0.1282(4) -0.03072(8) 0.0489(11) Uani 1 1 d . . .
N6 N -0.2124(5) -0.2054(5) -0.07954(10) 0.0657(14) Uani 1 1 d . . .
C8 C -0.2961(5) -0.3629(5) -0.02207(10) 0.0529(14) Uani 1 1 d . . .
O2 O -0.2073(4) -0.3147(3) -0.03571(8) 0.0595(10) Uani 1 1 d . . .
N3 N -0.0755(5) -0.2368(4) 0.01087(9) 0.0572(13) Uani 1 1 d . . .
C1 C -0.3231(5) -0.1924(6) -0.02082(10) 0.0541(14) Uani 1 1 d . . .
C3 C -0.3530(5) -0.3090(5) -0.01431(9) 0.0504(13) Uani 1 1 d . . .
C4 C -0.4472(6) -0.3690(6) 0.00005(12) 0.0659(17) Uani 1 1 d . . .
H4 H -0.4855 -0.3335 0.0054 0.079 Uiso 1 1 calc R . .
N7 N -0.3024(7) -0.2613(8) -0.08602(15) 0.106(3) Uani 1 1 d . . .
C5 C -0.4811(6) -0.4788(7) 0.00588(14) 0.073(2) Uani 1 1 d . . .
H5 H -0.5400 -0.5163 0.0158 0.087 Uiso 1 1 calc R . .
C6 C -0.4291(7) -0.5329(7) -0.00268(14) 0.076(2) Uani 1 1 d . . .
H6 H -0.4562 -0.6089 0.0007 0.091 Uiso 1 1 calc R . .
C7 C -0.3360(6) -0.4768(6) -0.01639(12) 0.0652(17) Uani 1 1 d . . .
H7 H -0.3001 -0.5147 -0.0218 0.078 Uiso 1 1 calc R . .
C2 C -0.4021(7) -0.1467(8) -0.01514(16) 0.083(2) Uani 1 1 d . . .
H2A H -0.4065 -0.1422 0.0003 0.125 Uiso 1 1 calc R . .
H2B H -0.4765 -0.1968 -0.0209 0.125 Uiso 1 1 calc R . .
H2C H -0.3730 -0.0724 -0.0213 0.125 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'
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'
Cl Cl 0.1484 0.1585 '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
C13 N8 C15 127.0(12) . . ?
C13 N8 C11 104.5(9) . . ?
C15 N8 C11 104.5(8) . . ?
C13 N8 C9 117.2(11) . . ?
C15 N8 C9 98.9(13) . . ?
C11 N8 C9 101.5(10) . . ?
C12 C11 N8 110.0(10) . . ?
N8 C15 C16 109.5(10) . . ?
C10 C9 N8 109.3(15) . . ?
N8 C13 C14 110.7(10) . . ?
N2 Zn1 N2 108.02(17) . 2 ?
N2 Zn1 N2 108.02(17) . 3 ?
N2 Zn1 N2 108.02(17) 2 3 ?
N2 Zn1 Cl1 110.88(16) . . ?
N2 Zn1 Cl1 110.88(16) 2 . ?
N2 Zn1 Cl1 110.88(16) 3 . ?
N5 Zn2 N5 104.34(19) 2 . ?
N5 Zn2 N5 104.34(19) 2 3 ?
N5 Zn2 N5 104.34(19) . 3 ?
N5 Zn2 Cl2 114.21(16) 2 . ?
N5 Zn2 Cl2 114.21(16) . . ?
N5 Zn2 Cl2 114.21(16) 3 . ?
O2 Mn1 O1 176.38(19) . . ?
O2 Mn1 O3 92.1(2) . . ?
O1 Mn1 O3 91.27(13) . . ?
O2 Mn1 N1 88.4(2) . . ?
O1 Mn1 N1 88.28(15) . . ?
O3 Mn1 N1 177.9(2) . . ?
O2 Mn1 N5 90.35(19) . . ?
O1 Mn1 N5 88.3(3) . . ?
O3 Mn1 N5 93.1(2) . . ?
N1 Mn1 N5 88.9(2) . . ?
O2 Mn1 N2 92.46(19) . . ?
O1 Mn1 N2 88.8(3) . . ?
O3 Mn1 N2 88.97(19) . . ?
N1 Mn1 N2 89.01(19) . . ?
N5 Mn1 N2 176.4(2) . . ?
N3 N2 Zn1 123.7(5) . . ?
N3 N2 Mn1 119.2(4) . . ?
Zn1 N2 Mn1 110.6(2) . . ?
Mn1 O1 Mn1 119.997(9) 3 . ?
Mn1 O1 Mn1 119.997(9) 3 2 ?
Mn1 O1 Mn1 119.997(9) . 2 ?
N1 O3 Mn1 114.7(3) 2 . ?
N6 N5 Zn2 124.7(5) . . ?
N6 N5 Mn1 116.0(5) . . ?
Zn2 N5 Mn1 114.2(2) . . ?
C1 N1 O3 116.7(5) . 3 ?
C1 N1 Mn1 126.9(5) . . ?
O3 N1 Mn1 116.4(4) 3 . ?
N7 N6 N5 178.7(8) . . ?
O2 C8 C3 124.1(6) . . ?
O2 C8 C7 116.8(6) . . ?
C3 C8 C7 119.1(6) . . ?
C8 O2 Mn1 122.5(4) . . ?
N4 N3 N2 175.9(8) . . ?
N1 C1 C3 120.0(6) . . ?
N1 C1 C2 119.9(6) . . ?
C3 C1 C2 120.0(6) . . ?
C8 C3 C4 119.2(6) . . ?
C8 C3 C1 122.9(5) . . ?
C4 C3 C1 117.9(6) . . ?
C5 C4 C3 120.1(8) . . ?
C6 C5 C4 120.3(7) . . ?
C5 C6 C7 121.2(7) . . ?
C6 C7 C8 119.9(8) . . ?
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
N8 C13 1.343(12) . ?
N8 C15 1.431(18) . ?
N8 C11 1.597(13) . ?
N8 C9 1.606(17) . ?
N4 N3 1.140(9) . ?
C14 C13 1.646(19) . ?
C12 C11 1.526(14) . ?
C16 C15 1.67(2) . ?
C9 C10 1.55(3) . ?
Zn1 N2 2.000(5) . ?
Zn1 N2 2.000(5) 2 ?
Zn1 N2 2.000(5) 3 ?
Zn1 Cl1 2.243(3) . ?
Zn2 N5 2.014(5) 2 ?
Zn2 N5 2.014(5) . ?
Zn2 N5 2.014(5) 3 ?
Zn2 Cl2 2.261(5) . ?
Mn1 O2 1.881(4) . ?
Mn1 O1 1.8842(9) . ?
Mn1 O3 1.934(4) . ?
Mn1 N1 2.002(5) . ?
Mn1 N5 2.332(6) . ?
Mn1 N2 2.335(6) . ?
N2 N3 1.207(8) . ?
O1 Mn1 1.8842(9) 3 ?
O1 Mn1 1.8842(9) 2 ?
O3 N1 1.376(6) 2 ?
N5 N6 1.191(8) . ?
N1 C1 1.289(8) . ?
N1 O3 1.376(6) 3 ?
N6 N7 1.141(9) . ?
C8 O2 1.343(8) . ?
C8 C3 1.388(9) . ?
C8 C7 1.404(10) . ?
C1 C3 1.480(9) . ?
C1 C2 1.525(10) . ?
C3 C4 1.430(9) . ?
C4 C5 1.370(11) . ?
C5 C6 1.355(14) . ?
C6 C7 1.390(11) . ?
