#------------------------------------------------------------------------------
#$Date: 2016-03-24 00:09:19 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179525 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/22/4342236.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_4342236
loop_
_publ_author_name
'Hu, Kong-Qiu'
'Jiang, Xiang'
'Wu, Shu-Qi'
'Liu, Cai-Ming'
'Cui, Ai-Li'
'Kou, Hui-Zhong'
_publ_section_title
;
 Slow Magnetization Relaxation in Ni(II)Dy(III)Fe(III) Molecular Cycles.
;
_journal_issue                   4
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1206
_journal_page_last               1208
_journal_paper_doi               10.1021/ic502874n
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C50 H72 Dy2 Fe2 N16 Ni2 O24'
_chemical_formula_weight         1835.35
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 92.872(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.0961(15)
_cell_length_b                   14.059(2)
_cell_length_c                   26.003(4)
_cell_measurement_reflns_used    12908
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      31.5074
_cell_measurement_theta_min      2.3377
_cell_volume                     3321.1(9)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.710747
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_av_sigmaI/netI    0.0565
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            38383
_diffrn_reflns_theta_full        31.51
_diffrn_reflns_theta_max         31.51
_diffrn_reflns_theta_min         2.67
_exptl_absorpt_coefficient_mu    3.290
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6264
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.835
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Chunk
_exptl_crystal_F_000             1832
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.492
_refine_diff_density_min         -2.046
_refine_diff_density_rms         0.173
_refine_ls_extinction_coef       0.00133(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     446
_refine_ls_number_reflns         11025
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0454
_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)+(0.0483P)²+5.2094P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1087
_refine_ls_wR_factor_ref         0.1128
_reflns_number_gt                10135
_reflns_number_total             11025
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic502874n_si_002.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

 Adding full bibliography for 4342236--4342237.cif.
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4342236
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, 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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ni1 Ni 0.49784(5) 0.11994(3) 0.184543(16) 0.01437(9) Uani 1 1 d .
Fe1 Fe 0.49670(5) 0.22761(3) -0.133087(18) 0.01441(10) Uani 1 1 d .
Dy1 Dy 0.384458(16) 0.238431(11) 0.072142(6) 0.01419(6) Uani 1 1 d .
C1 C 0.4122(4) 0.2224(3) -0.06537(14) 0.0184(6) Uani 1 1 d .
C2 C 0.4877(4) 0.0912(2) -0.13910(13) 0.0172(6) Uani 1 1 d .
C3 C 0.3098(4) 0.2278(3) -0.17284(14) 0.0195(6) Uani 1 1 d .
C4 C 0.6828(4) 0.2168(3) -0.09454(15) 0.0249(7) Uani 1 1 d .
C5 C 0.5036(4) 0.3659(3) -0.12890(14) 0.0225(7) Uani 1 1 d .
C6 C 0.6124(4) 0.2337(3) -0.19367(15) 0.0200(7) Uani 1 1 d .
C7 C 0.1973(4) 0.0931(2) 0.13834(13) 0.0166(6) Uani 1 1 d .
C8 C 0.1028(4) 0.0957(2) 0.09354(14) 0.0182(6) Uani 1 1 d .
C9 C -0.0209(4) 0.0395(3) 0.08708(16) 0.0247(7) Uani 1 1 d .
H9A H -0.0810 0.0433 0.0572 0.030 Uiso 1 1 calc R
C10 C -0.0540(4) -0.0236(3) 0.12670(17) 0.0285(8) Uani 1 1 d .
H10A H -0.1373 -0.0618 0.1232 0.034 Uiso 1 1 calc R
C11 C 0.0355(4) -0.0291(3) 0.17033(16) 0.0256(8) Uani 1 1 d .
H11A H 0.0119 -0.0713 0.1962 0.031 Uiso 1 1 calc R
C12 C 0.1632(4) 0.0277(3) 0.17719(14) 0.0197(6) Uani 1 1 d .
C13 C 0.2521(4) 0.0140(3) 0.22465(15) 0.0229(7) Uani 1 1 d .
H13A H 0.2110 -0.0228 0.2499 0.027 Uiso 1 1 calc R
C14 C 0.4555(5) 0.0182(4) 0.28472(16) 0.0360(10) Uani 1 1 d .
C15A C 0.6066(5) -0.0239(3) 0.2760(2) 0.0239(13) Uani 0.787(14) 1 d P
C15B C 0.585(3) 0.0435(18) 0.2994(8) 0.039(7) Uani 0.213(14) 1 d P
C16 C 0.7265(5) 0.0433(3) 0.26557(16) 0.0298(8) Uani 1 1 d .
C17 C 0.8139(4) 0.1521(3) 0.20672(14) 0.0197(6) Uani 1 1 d .
H17A H 0.9001 0.1413 0.2266 0.024 Uiso 1 1 calc R
C18 C 0.8252(4) 0.2191(3) 0.16458(14) 0.0188(6) Uani 1 1 d .
C19 C 0.9606(4) 0.2655(3) 0.16053(16) 0.0218(7) Uani 1 1 d .
H19A H 1.0366 0.2532 0.1849 0.026 Uiso 1 1 calc R
C20 C 0.9839(4) 0.3289(3) 0.12124(15) 0.0239(7) Uani 1 1 d .
H20A H 1.0746 0.3589 0.1194 0.029 Uiso 1 1 calc R
C21 C 0.8711(4) 0.3479(3) 0.08432(15) 0.0230(7) Uani 1 1 d .
H21A H 0.8863 0.3903 0.0576 0.028 Uiso 1 1 calc R
C22 C 0.7369(4) 0.3032(3) 0.08778(13) 0.0189(6) Uani 1 1 d .
C23 C 0.7108(4) 0.2381(2) 0.12743(14) 0.0163(6) Uani 1 1 d .
C24 C 0.6339(5) 0.3824(3) 0.01191(16) 0.0309(9) Uani 1 1 d .
H24A H 0.6518 0.4446 0.0261 0.046 Uiso 1 1 calc R
H24B H 0.5458 0.3836 -0.0100 0.046 Uiso 1 1 calc R
H24C H 0.7155 0.3638 -0.0078 0.046 Uiso 1 1 calc R
C25 C 0.0506(4) 0.1734(3) 0.01194(15) 0.0263(8) Uani 1 1 d .
H25A H 0.0453 0.1150 -0.0071 0.040 Uiso 1 1 calc R
H25B H 0.0881 0.2229 -0.0092 0.040 Uiso 1 1 calc R
H25C H -0.0460 0.1905 0.0221 0.040 Uiso 1 1 calc R
N1 N 0.3812(4) 0.2227(2) -0.02300(12) 0.0214(6) Uani 1 1 d .
N2 N 0.4803(3) 0.0097(2) -0.14484(12) 0.0195(6) Uani 1 1 d .
N3 N 0.1986(4) 0.2227(3) -0.19648(14) 0.0301(8) Uani 1 1 d .
N4 N 0.7910(5) 0.2076(4) -0.07054(16) 0.0403(9) Uani 1 1 d .
N5 N 0.5100(5) 0.4480(2) -0.12602(14) 0.0317(8) Uani 1 1 d .
N6 N 0.6937(4) 0.2374(3) -0.22663(14) 0.0284(7) Uani 1 1 d .
N7 N 0.3804(3) 0.0471(2) 0.23519(12) 0.0211(6) Uani 1 1 d .
N8 N 0.7003(3) 0.1058(2) 0.22005(11) 0.0183(5) Uani 1 1 d .
O1 O 0.3105(3) 0.15201(17) 0.14104(9) 0.0164(4) Uani 1 1 d .
O2 O 0.5793(3) 0.19728(18) 0.12703(9) 0.0169(4) Uani 1 1 d .
O3 O 0.6166(3) 0.31518(19) 0.05309(10) 0.0210(5) Uani 1 1 d .
O4 O 0.1475(3) 0.16135(19) 0.05732(10) 0.0203(5) Uani 1 1 d .
O1W O 0.4624(3) 0.25370(17) 0.22562(10) 0.0172(5) Uani 1 1 d .
O2W O 0.2652(3) 0.3729(2) 0.03607(10) 0.0259(6) Uani 1 1 d .
O3W O 0.4620(3) 0.08277(18) 0.05002(10) 0.0220(5) Uani 1 1 d .
O4W O 0.3890(3) 0.35962(18) 0.13680(10) 0.0213(5) Uani 1 1 d .
O5W O 0.2864(3) -0.0471(2) 0.00534(12) 0.0310(6) Uani 1 1 d .
O6W O 0.2070(5) 0.4178(3) -0.06310(14) 0.0484(9) Uani 1 1 d .
O7W O 0.1682(4) 0.5306(2) 0.08439(15) 0.0466(10) Uani 1 1 d .
O8W O 0.0213(4) 0.3014(3) -0.11380(17) 0.0557(11) Uani 1 1 d .
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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 '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
N7 Ni1 O2 169.49(12) . .
N7 Ni1 N8 98.71(13) . .
O2 Ni1 N8 91.80(11) . .
N7 Ni1 O1 91.11(11) . .
O2 Ni1 O1 78.37(10) . .
N8 Ni1 O1 169.92(11) . .
N7 Ni1 N2 86.96(12) . 3_655
O2 Ni1 N2 93.19(11) . 3_655
N8 Ni1 N2 91.84(12) . 3_655
O1 Ni1 N2 90.93(11) . 3_655
N7 Ni1 O1W 91.25(11) . .
O2 Ni1 O1W 88.13(10) . .
N8 Ni1 O1W 90.83(11) . .
O1 Ni1 O1W 86.67(10) . .
N2 Ni1 O1W 176.98(11) 3_655 .
N7 Ni1 Dy1 130.41(9) . .
O2 Ni1 Dy1 39.08(7) . .
N8 Ni1 Dy1 130.87(9) . .
O1 Ni1 Dy1 39.30(6) . .
N2 Ni1 Dy1 91.94(8) 3_655 .
O1W Ni1 Dy1 87.37(7) . .
C2 Fe1 C4 89.81(17) . .
C2 Fe1 C6 90.03(15) . .
C4 Fe1 C6 85.86(16) . .
C2 Fe1 C3 85.73(15) . .
C4 Fe1 C3 175.52(17) . .
C6 Fe1 C3 93.65(16) . .
C2 Fe1 C5 178.45(15) . .
C4 Fe1 C5 91.40(17) . .
C6 Fe1 C5 89.09(16) . .
C3 Fe1 C5 93.05(16) . .
C2 Fe1 C1 91.07(14) . .
C4 Fe1 C1 84.46(16) . .
C6 Fe1 C1 170.26(16) . .
C3 Fe1 C1 96.08(15) . .
C5 Fe1 C1 90.01(15) . .
O1 Dy1 O2 68.15(8) . .
O1 Dy1 O2W 126.16(9) . .
O2 Dy1 O2W 141.06(10) . .
O1 Dy1 O3W 78.68(9) . .
O2 Dy1 O3W 71.89(9) . .
O2W Dy1 O3W 141.24(9) . .
O1 Dy1 O4W 79.85(9) . .
O2 Dy1 O4W 75.92(9) . .
O2W Dy1 O4W 72.49(9) . .
O3W Dy1 O4W 146.12(9) . .
O1 Dy1 O4 66.08(8) . .
O2 Dy1 O4 129.71(9) . .
O2W Dy1 O4 84.68(10) . .
O3W Dy1 O4 79.78(9) . .
O4W Dy1 O4 114.44(9) . .
O1 Dy1 O3 133.03(8) . .
O2 Dy1 O3 65.72(8) . .
O2W Dy1 O3 87.15(10) . .
O3W Dy1 O3 95.01(9) . .
O4W Dy1 O3 80.99(9) . .
O4 Dy1 O3 159.19(9) . .
O1 Dy1 N1 137.90(10) . .
O2 Dy1 N1 124.60(10) . .
O2W Dy1 N1 72.07(10) . .
O3W Dy1 N1 70.47(10) . .
O4W Dy1 N1 139.71(10) . .
O4 Dy1 N1 80.55(10) . .
O3 Dy1 N1 78.73(10) . .
O1 Dy1 Ni1 34.44(6) . .
O2 Dy1 Ni1 33.72(6) . .
O2W Dy1 Ni1 146.34(7) . .
O3W Dy1 Ni1 71.54(6) . .
O4W Dy1 Ni1 75.90(6) . .
O4 Dy1 Ni1 98.24(6) . .
O3 Dy1 Ni1 99.15(6) . .
N1 Dy1 Ni1 141.58(8) . .
N1 C1 Fe1 170.8(3) . .
N2 C2 Fe1 177.1(3) . .
N3 C3 Fe1 176.4(3) . .
N4 C4 Fe1 177.3(4) . .
N5 C5 Fe1 178.9(4) . .
N6 C6 Fe1 173.3(4) . .
O1 C7 C12 124.7(3) . .
O1 C7 C8 117.9(3) . .
C12 C7 C8 117.4(3) . .
C9 C8 O4 124.1(3) . .
C9 C8 C7 123.0(3) . .
O4 C8 C7 112.8(3) . .
C8 C9 C10 118.5(4) . .
C11 C10 C9 120.3(4) . .
C10 C11 C12 121.7(4) . .
C7 C12 C11 119.1(3) . .
C7 C12 C13 124.1(3) . .
C11 C12 C13 116.8(3) . .
N7 C13 C12 126.8(3) . .
C15B C14 N7 124.4(9) . .
C15B C14 C15A 47.6(13) . .
N7 C14 C15A 110.8(3) . .
C15B C15A C16 73.8(11) . .
C15B C15A C14 54.4(11) . .
C16 C15A C14 117.3(4) . .
C15A C15B C14 78.0(13) . .
C15A C15B C16 62.6(13) . .
C14 C15B C16 126.5(17) . .
C15A C16 N8 115.7(4) . .
C15A C16 C15B 43.7(9) . .
N8 C16 C15B 109.7(8) . .
N8 C17 C18 128.4(3) . .
C19 C18 C23 118.8(3) . .
C19 C18 C17 117.0(3) . .
C23 C18 C17 124.2(3) . .
C20 C19 C18 121.6(4) . .
C19 C20 C21 119.9(3) . .
C22 C21 C20 119.4(3) . .
C21 C22 O3 124.9(3) . .
C21 C22 C23 121.7(4) . .
O3 C22 C23 113.4(3) . .
O2 C23 C22 117.4(3) . .
O2 C23 C18 123.9(3) . .
C22 C23 C18 118.6(3) . .
C1 N1 Dy1 164.4(3) . .
C2 N2 Ni1 155.9(3) . 3_655
C13 N7 C14 117.6(3) . .
C13 N7 Ni1 123.7(3) . .
C14 N7 Ni1 118.0(3) . .
C17 N8 C16 114.6(3) . .
C17 N8 Ni1 123.5(2) . .
C16 N8 Ni1 121.8(2) . .
C7 O1 Ni1 121.1(2) . .
C7 O1 Dy1 123.3(2) . .
Ni1 O1 Dy1 106.25(10) . .
C23 O2 Ni1 126.3(2) . .
C23 O2 Dy1 124.4(2) . .
Ni1 O2 Dy1 107.20(10) . .
C22 O3 C24 116.7(3) . .
C22 O3 Dy1 118.31(19) . .
C24 O3 Dy1 124.5(2) . .
C8 O4 C25 116.2(3) . .
C8 O4 Dy1 118.4(2) . .
C25 O4 Dy1 125.3(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 N7 2.016(3) .
Ni1 O2 2.020(2) .
Ni1 N8 2.028(3) .
Ni1 O1 2.048(2) .
Ni1 N2 2.109(3) 3_655
Ni1 O1W 2.194(2) .
Ni1 Dy1 3.4755(6) .
Fe1 C2 1.926(4) .
Fe1 C4 1.929(4) .
Fe1 C6 1.940(4) .
Fe1 C3 1.945(4) .
Fe1 C5 1.948(4) .
Fe1 C1 1.958(4) .
Dy1 O1 2.293(2) .
Dy1 O2 2.294(3) .
Dy1 O2W 2.352(3) .
Dy1 O3W 2.379(3) .
Dy1 O4W 2.393(3) .
Dy1 O4 2.426(3) .
Dy1 O3 2.444(3) .
Dy1 N1 2.483(3) .
C1 N1 1.151(5) .
C2 N2 1.156(5) .
C3 N3 1.159(5) .
C4 N4 1.146(5) .
C5 N5 1.159(5) .
C6 N6 1.161(5) .
C7 O1 1.321(4) .
C7 C12 1.412(5) .
C7 C8 1.413(5) .
C8 C9 1.378(5) .
C8 O4 1.394(4) .
C9 C10 1.404(6) .
C10 C11 1.365(6) .
C11 C12 1.413(5) .
C12 C13 1.454(5) .
C13 N7 1.274(5) .
C14 C15B 1.27(2) .
C14 N7 1.484(5) .
C14 C15A 1.524(7) .
C15A C15B 1.15(3) .
C15A C16 1.478(6) .
C15B C16 1.60(3) .
C16 N8 1.484(5) .
C17 N8 1.284(5) .
C17 C18 1.452(5) .
C18 C19 1.402(5) .
C18 C23 1.409(5) .
C19 C20 1.380(5) .
C20 C21 1.395(6) .
C21 C22 1.380(5) .
C22 O3 1.393(4) .
C22 C23 1.408(5) .
C23 O2 1.326(4) .
C24 O3 1.443(4) .
C25 O4 1.447(4) .
N2 Ni1 2.109(3) 3_655
