#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:50:15 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179157 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/18/4311826.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_4311826
loop_
_publ_author_name
'Mirela Pascu'
'Francesc Lloret'
'Narcis Avarvari'
'Miguel Julve'
'Marius Andruh'
_publ_section_title
;
 Ferromagnetic Coupling through Spin Polarization in the Hexanuclear
 [MnII3CuII3] Complex
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5189
_journal_page_last               5191
_journal_paper_doi               10.1021/ic0493651
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C81 H81 Cl3 Cu3 Mn3 N15 O32'
_chemical_formula_weight         2238.40
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           190
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P -6c -2c'
_symmetry_space_group_name_H-M   'P -6 2 c'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   16.474(2)
_cell_length_b                   16.474(2)
_cell_length_c                   20.244(4)
_cell_measurement_reflns_used    6503
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.95
_cell_measurement_theta_min      2
_cell_volume                     4758.0(12)
_computing_cell_refinement       'SELECT, CELL [STOE-IPDS]'
_computing_data_collection       'EXPOSE [STOE-IPDS]'
_computing_data_reduction        'INTEGRATE [STOE-IPDS]'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 6.66
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  STOE-IPDS
_diffrn_measurement_method       'Oscillation, Phi. incr. = 1.1'
_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  0.2556
_diffrn_reflns_av_sigmaI/netI    0.1627
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            27341
_diffrn_reflns_theta_full        25.80
_diffrn_reflns_theta_max         25.80
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    1.217
_exptl_absorpt_correction_T_max  0.9359
_exptl_absorpt_correction_T_min  0.7477
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   multiscan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       prism
_exptl_crystal_F_000             2282
_exptl_crystal_size_max          0.155
_exptl_crystal_size_mid          0.155
_exptl_crystal_size_min          0.077
_refine_diff_density_max         0.459
_refine_diff_density_min         -0.393
_refine_diff_density_rms         0.077
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.808
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     213
_refine_ls_number_reflns         3132
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.808
_refine_ls_R_factor_all          0.1468
_refine_ls_R_factor_gt           0.0546
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0323P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0899
_refine_ls_wR_factor_ref         0.1130
_reflns_number_gt                1417
_reflns_number_total             3132
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0493651si20040515_051847.cif
_cod_data_source_block           m1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Empirical' changed to 'empirical'
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        4758.1(13)
_cod_database_code               4311826
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, y, -z+1/2'
'y, x, z+1/2'
'y, x, -z'
'x-y, -y, -z'
'x-y, -y, z+1/2'
'-x, -x+y, z+1/2'
'-x, -x+y, -z'
'-y, x-y, z'
'-y, x-y, -z+1/2'
'-x+y, -x, -z+1/2'
'-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_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
Cu1 Cu 0.53883(12) 0.46017(12) 0.2500 0.0439(3) Uani 1 2 d S . .
Mn1 Mn 0.32509(11) 0.31767(9) 0.2500 0.0404(4) Uani 1 2 d S . .
O1 O 0.4515(4) 0.3735(4) 0.3135(3) 0.0486(16) Uani 1 1 d . . .
O2 O 0.4801(5) 0.5567(6) 0.2500 0.069(2) Uani 1 2 d S . .
O3 O 0.3312(5) 0.4451(5) 0.2500 0.0424(19) Uani 1 2 d S . .
N1 N 0.2699(6) 0.2303(6) 0.3393(4) 0.071(2) Uani 1 1 d . . .
N2 N 0.1618(7) 0.2640(8) 0.2500 0.094(5) Uani 1 2 d S . .
N3 N 0.6352(5) 0.5288(6) 0.3139(5) 0.084(3) Uani 1 1 d . . .
C1 C 0.6327(8) 0.5050(9) 0.3733(7) 0.104(5) Uani 1 1 d . . .
H1 H 0.6884 0.5385 0.3968 0.125 Uiso 1 1 calc R . .
C2 C 0.5585(8) 0.4357(9) 0.4081(4) 0.066(3) Uani 1 1 d . . .
C3 C 0.4673(6) 0.3693(6) 0.3774(4) 0.046(2) Uani 1 1 d . . .
C4 C 0.3995(7) 0.3027(7) 0.4179(5) 0.058(3) Uani 1 1 d . . .
C5 C 0.4224(13) 0.3019(11) 0.4866(6) 0.112(6) Uani 1 1 d . . .
H5 H 0.3751 0.2560 0.5125 0.135 Uiso 1 1 calc R . .
C6 C 0.5009(12) 0.3575(12) 0.5171(6) 0.095(5) Uani 1 1 d . . .
C7 C 0.5700(10) 0.4250(11) 0.4764(5) 0.093(4) Uani 1 1 d . . .
H7 H 0.6277 0.4658 0.4954 0.111 Uiso 1 1 calc R . .
C8 C 0.5214(11) 0.3507(10) 0.5872(5) 0.130(6) Uani 1 1 d . . .
H8A H 0.4677 0.2991 0.6075 0.195 Uiso 1 1 calc R . .
H8B H 0.5359 0.4078 0.6096 0.195 Uiso 1 1 calc R . .
H8C H 0.5740 0.3408 0.5902 0.195 Uiso 1 1 calc R . .
C9 C 0.3042(9) 0.2385(7) 0.3970(5) 0.072(3) Uani 1 1 d . . .
H9 H 0.2637 0.1987 0.4293 0.086 Uiso 1 1 calc R . .
C10 C 0.1653(10) 0.1645(10) 0.3336(6) 0.155(8) Uani 1 1 d . . .
H10A H 0.1397 0.1393 0.3768 0.186 Uiso 1 1 calc R . .
H10B H 0.1534 0.1125 0.3049 0.186 Uiso 1 1 calc R . .
C11 C 0.1175(8) 0.2152(10) 0.3059(7) 0.137(6) Uani 1 1 d . . .
H11A H 0.0527 0.1701 0.2957 0.164 Uiso 1 1 calc R . .
H11B H 0.1179 0.2582 0.3389 0.164 Uiso 1 1 calc R . .
C12 C 0.7174(8) 0.6049(10) 0.2813(5) 0.153(8) Uani 1 1 d . . .
H12A H 0.7241 0.6639 0.2962 0.183 Uiso 1 1 calc R . .
H12B H 0.7723 0.6029 0.2962 0.183 Uiso 1 1 calc R . .
C13 C 0.3946(8) 0.5307(8) 0.2500 0.042(3) Uani 1 2 d S . .
C14 C 0.3639(6) 0.6023(6) 0.2500 0.028(3) Uani 1 2 d S . .
C15 C 0.2680(7) 0.5715(7) 0.2500 0.029(3) Uani 1 2 d S . .
H15 H 0.2245 0.5077 0.2500 0.035 Uiso 1 2 calc SR . .
Cl1 Cl 0.2417(7) 0.0000 0.5000 0.175(3) Uani 1 2 d S . .
O4 O 0.247(2) 0.027(2) 0.4349(16) 0.195(13) Uiso 0.50 1 d P . .
O5 O 0.300(3) 0.043(2) 0.4551(19) 0.204(14) Uiso 0.50 1 d P . .
O6 O 0.342(2) 0.078(2) 0.5239(13) 0.202(10) Uiso 0.50 1 d P . .
O7 O 0.182(5) 0.0000 0.5000 0.58(5) Uiso 1 2 d S . .
O8 O 0.0905(13) 0.3775(11) 0.3369(10) 0.287(8) Uani 1 1 d . . .
O9 O 0.0000 0.0000 0.5000 2.0(2) Uiso 2.00 6 d SP . .
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'
Cu Cu 0.3201 1.2651 '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'
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'
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
N3 Cu1 N3 84.9(6) . 2 ?
N3 Cu1 O1 168.3(3) . 2 ?
N3 Cu1 O1 94.5(3) 2 2 ?
N3 Cu1 O1 94.5(3) . . ?
N3 Cu1 O1 168.3(3) 2 . ?
O1 Cu1 O1 83.7(3) 2 . ?
N3 Cu1 O2 96.1(3) . . ?
N3 Cu1 O2 96.1(3) 2 . ?
O1 Cu1 O2 95.7(2) 2 . ?
O1 Cu1 O2 95.7(2) . . ?
N3 Cu1 Mn1 137.5(3) . . ?
N3 Cu1 Mn1 137.5(3) 2 . ?
O1 Cu1 Mn1 45.14(17) 2 . ?
O1 Cu1 Mn1 45.14(17) . . ?
O2 Cu1 Mn1 78.9(2) . . ?
O3 Mn1 N1 117.5(2) . 2 ?
O3 Mn1 N1 117.5(2) . . ?
N1 Mn1 N1 110.2(5) 2 . ?
O3 Mn1 O1 91.2(2) . . ?
N1 Mn1 O1 137.8(3) 2 . ?
N1 Mn1 O1 77.9(3) . . ?
O3 Mn1 O1 91.2(2) . 2 ?
N1 Mn1 O1 77.9(3) 2 2 ?
N1 Mn1 O1 137.8(3) . 2 ?
O1 Mn1 O1 70.8(3) . 2 ?
O3 Mn1 N2 81.2(3) . . ?
N1 Mn1 N2 74.7(3) 2 . ?
N1 Mn1 N2 74.7(3) . . ?
O1 Mn1 N2 143.94(16) . . ?
O1 Mn1 N2 143.93(16) 2 . ?
O3 Mn1 Cu1 76.7(2) . . ?
N1 Mn1 Cu1 115.8(2) 2 . ?
N1 Mn1 Cu1 115.8(2) . . ?
O1 Mn1 Cu1 37.98(15) . . ?
O1 Mn1 Cu1 37.98(15) 2 . ?
N2 Mn1 Cu1 157.9(3) . . ?
C3 O1 Cu1 126.5(5) . . ?
C3 O1 Mn1 135.3(5) . . ?
Cu1 O1 Mn1 96.9(2) . . ?
C13 O2 Cu1 124.7(8) . . ?
C13 O3 Mn1 136.9(6) . . ?
C9 N1 C10 115.6(9) . . ?
C9 N1 Mn1 131.7(8) . . ?
C10 N1 Mn1 110.8(7) . . ?
C11 N2 C11 111.6(13) 2 . ?
C11 N2 Mn1 113.0(8) 2 . ?
C11 N2 Mn1 113.0(8) . . ?
C1 N3 C12 124.8(9) . . ?
C1 N3 Cu1 124.9(8) . . ?
C12 N3 Cu1 109.8(7) . . ?
N3 C1 C2 128.6(10) . . ?
C1 C2 C7 118.9(12) . . ?
C1 C2 C3 123.3(8) . . ?
C7 C2 C3 117.7(11) . . ?
O1 C3 C4 121.2(9) . . ?
O1 C3 C2 121.5(8) . . ?
C4 C3 C2 117.3(9) . . ?
C3 C4 C5 117.9(11) . . ?
C3 C4 C9 124.1(9) . . ?
C5 C4 C9 117.8(11) . . ?
C6 C5 C4 128.4(14) . . ?
C5 C6 C7 114.0(12) . . ?
C5 C6 C8 125.8(15) . . ?
C7 C6 C8 120.1(15) . . ?
C6 C7 C2 124.6(12) . . ?
N1 C9 C4 127.3(10) . . ?
N1 C10 C11 110.7(10) . . ?
N2 C11 C10 111.0(12) . . ?
C12 C12 N3 116.8(6) 2 . ?
O2 C13 O3 122.8(9) . . ?
O2 C13 C14 119.7(11) . . ?
O3 C13 C14 117.5(9) . . ?
C15 C14 C15 120.5(10) 9_665 . ?
C15 C14 C13 120.9(9) 9_665 . ?
C15 C14 C13 118.6(9) . . ?
C14 C15 C14 119.5(10) 11_565 . ?
O7 Cl1 O5 119.3(18) . . ?
O7 Cl1 O5 119.3(18) . 5_556 ?
O5 Cl1 O5 121(4) . 5_556 ?
O7 Cl1 O4 84.5(15) . . ?
O5 Cl1 O4 38.6(17) . . ?
O5 Cl1 O4 151(3) 5_556 . ?
O7 Cl1 O4 84.5(15) . 5_556 ?
O5 Cl1 O4 151(3) . 5_556 ?
O5 Cl1 O4 38.6(17) 5_556 5_556 ?
O4 Cl1 O4 169(3) . 5_556 ?
O7 Cl1 O6 129.7(11) . . ?
O5 Cl1 O6 64.3(17) . . ?
O5 Cl1 O6 79.0(17) 5_556 . ?
O4 Cl1 O6 98.8(16) . . ?
O4 Cl1 O6 88.2(18) 5_556 . ?
O7 Cl1 O6 129.7(11) . 5_556 ?
O5 Cl1 O6 79.0(16) . 5_556 ?
O5 Cl1 O6 64.3(17) 5_556 5_556 ?
O4 Cl1 O6 88.2(18) . 5_556 ?
O4 Cl1 O6 98.8(16) 5_556 5_556 ?
O6 Cl1 O6 101(2) . 5_556 ?
O5 O4 Cl1 63(3) . . ?
O5 O4 O7 97(5) . . ?
Cl1 O4 O7 37(3) . . ?
O4 O5 Cl1 78(3) . . ?
O4 O5 O6 136(4) . . ?
Cl1 O5 O6 68(2) . . ?
O5 O6 Cl1 47.5(15) . . ?
Cl1 O7 O4 58(3) . . ?
Cl1 O7 O4 58(3) . 5_556 ?
O4 O7 O4 117(5) . 5_556 ?
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
Cu1 N3 1.918(8) . ?
Cu1 N3 1.918(8) 2 ?
Cu1 O1 1.925(6) 2 ?
Cu1 O1 1.925(6) . ?
Cu1 O2 2.238(9) . ?
Cu1 Mn1 3.106(2) . ?
Mn1 O3 2.051(7) . ?
Mn1 N1 2.205(8) 2 ?
Mn1 N1 2.205(8) . ?
Mn1 O1 2.217(6) . ?
Mn1 O1 2.217(6) 2 ?
Mn1 N2 2.375(11) . ?
O1 C3 1.330(9) . ?
O2 C13 1.251(12) . ?
O3 C13 1.267(13) . ?
N1 C9 1.275(11) . ?
N1 C10 1.512(14) . ?
N2 C11 1.369(14) 2 ?
N2 C11 1.369(14) . ?
N3 C1 1.259(14) . ?
N3 C12 1.463(12) . ?
C1 C2 1.378(15) . ?
C2 C7 1.420(12) . ?
C2 C3 1.481(13) . ?
C3 C4 1.377(12) . ?
C4 C5 1.443(15) . ?
C4 C9 1.449(13) . ?
C5 C6 1.308(18) . ?
C6 C7 1.394(16) . ?
C6 C8 1.475(15) . ?
C10 C11 1.51(2) . ?
C12 C12 1.27(2) 2 ?
C13 C14 1.499(13) . ?
C14 C15 1.374(14) 9_665 ?
C14 C15 1.396(13) . ?
C15 C14 1.374(14) 11_565 ?
Cl1 O7 0.98(8) . ?
Cl1 O5 1.26(3) . ?
Cl1 O5 1.26(3) 5_556 ?
Cl1 O4 1.38(3) . ?
Cl1 O4 1.38(3) 5_556 ?
Cl1 O6 1.58(3) . ?
Cl1 O6 1.58(3) 5_556 ?
O4 O5 0.88(4) . ?
O4 O7 1.61(5) . ?
O5 O6 1.54(4) . ?
O7 O4 1.61(5) 5_556 ?
