#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:21:43 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179106 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/68/4306800.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_4306800
loop_
_publ_author_name
'Seok Woo Choi'
'Hyun Young Kwak'
'Jung Hee Yoon'
'Hyoung Chan Kim'
'Eui Kwan Koh'
'Chang Seop Hong'
_publ_section_title
;
Intermolecular Contact-Tuned Magnetic Nature in One-Dimensional 3d-5d
Bimetallic Systems: From a Metamagnet to a Single-Chain Magnet
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10214
_journal_page_last               10216
_journal_paper_doi               10.1021/ic801699p
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C80 H60 N16 O P2 W2'
_chemical_formula_weight         1691.08
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                113.034(6)
_cell_angle_beta                 97.370(6)
_cell_angle_gamma                97.220(6)
_cell_formula_units_Z            1
_cell_length_a                   9.2764(17)
_cell_length_b                   14.473(3)
_cell_length_c                   14.995(3)
_cell_measurement_reflns_used    3481
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.121
_cell_measurement_theta_min      2.256
_cell_volume                     1802.9(6)
_computing_cell_refinement       'Bruker SMART APEX II'
_computing_data_collection       'Bruker SMART APEX II'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Wing X'
_computing_publication_material  'Wing X'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SHELXTL
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.899
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '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  0.0763
_diffrn_reflns_av_sigmaI/netI    0.1223
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19289
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         1.50
_exptl_absorpt_coefficient_mu    3.290
_exptl_absorpt_correction_T_max  0.9401
_exptl_absorpt_correction_T_min  0.4737
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             838
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.817
_refine_diff_density_min         -1.733
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     479
_refine_ls_number_reflns         8094
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.1139
_refine_ls_R_factor_gt           0.0473
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0176P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0648
_refine_ls_wR_factor_ref         0.0799
_reflns_number_gt                4946
_reflns_number_total             8094
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801699p_si_002.cif
_cod_data_source_block           complex1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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        1803.0(6)
_cod_database_code               4306800
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
W1 W 0.59343(3) 0.79352(2) 0.56960(2) 0.03710(9) Uani 1 1 d . . .
C3 C 0.3980(7) 0.8107(5) 0.4875(6) 0.058(2) Uani 1 1 d . . .
N3 N 0.2927(7) 0.8186(5) 0.4449(5) 0.092(2) Uani 1 1 d . . .
C6 C 0.4364(7) 0.7110(5) 0.6170(5) 0.0504(18) Uani 1 1 d . . .
N6 N 0.3571(6) 0.6627(5) 0.6417(5) 0.074(2) Uani 1 1 d . . .
C1 C 0.4984(6) 0.6467(5) 0.4485(5) 0.0445(17) Uani 1 1 d . . .
N1 N 0.4508(6) 0.5698(4) 0.3844(5) 0.0617(18) Uani 1 1 d . . .
C2 C 0.6639(7) 0.7924(5) 0.4383(5) 0.0491(18) Uani 1 1 d . . .
N2 N 0.7122(6) 0.7904(4) 0.3709(5) 0.0662(18) Uani 1 1 d . . .
C5 C 0.6743(7) 0.8295(6) 0.7220(6) 0.058(2) Uani 1 1 d . . .
N5 N 0.7284(7) 0.8475(6) 0.8025(5) 0.086(2) Uani 1 1 d . . .
C4 C 0.5159(7) 0.9273(5) 0.6551(5) 0.0524(19) Uani 1 1 d . . .
N4 N 0.4733(6) 0.9976(5) 0.7028(5) 0.0731(19) Uani 1 1 d . . .
N7 N 0.7679(5) 0.7062(3) 0.5753(4) 0.0397(13) Uani 1 1 d . . .
C7 C 0.7440(6) 0.6097(5) 0.5663(5) 0.0493(18) Uani 1 1 d . . .
H7 H 0.6466 0.5745 0.5493 0.059 Uiso 1 1 calc R . .
C8 C 0.8538(7) 0.5599(5) 0.5805(5) 0.0538(19) Uani 1 1 d . . .
H8 H 0.8322 0.4925 0.5731 0.065 Uiso 1 1 calc R . .
C9 C 0.9976(7) 0.6122(5) 0.6062(5) 0.0545(19) Uani 1 1 d . . .
H9 H 1.0752 0.5800 0.6159 0.065 Uiso 1 1 calc R . .
C10 C 1.0260(6) 0.7106(5) 0.6175(5) 0.0497(18) Uani 1 1 d . . .
H10 H 1.1234 0.7461 0.6351 0.060 Uiso 1 1 calc R . .
C11 C 0.9104(6) 0.7591(4) 0.6028(5) 0.0398(16) Uani 1 1 d . . .
C12 C 0.9298(6) 0.8646(5) 0.6165(4) 0.0397(16) Uani 1 1 d . . .
C13 C 1.0692(6) 0.9259(5) 0.6364(5) 0.056(2) Uani 1 1 d . . .
H13 H 1.1546 0.8993 0.6415 0.067 Uiso 1 1 calc R . .
C14 C 1.0792(7) 1.0261(5) 0.6483(5) 0.066(2) Uani 1 1 d . . .
H14 H 1.1711 1.0682 0.6622 0.079 Uiso 1 1 calc R . .
C15 C 0.9515(8) 1.0624(5) 0.6393(5) 0.063(2) Uani 1 1 d . . .
H15 H 0.9558 1.1292 0.6454 0.075 Uiso 1 1 calc R . .
C16 C 0.8162(7) 0.9998(5) 0.6212(5) 0.0504(18) Uani 1 1 d . . .
H16 H 0.7299 1.0254 0.6159 0.061 Uiso 1 1 calc R . .
N8 N 0.8066(5) 0.9037(3) 0.6113(4) 0.0384(13) Uani 1 1 d . . .
P1 P 0.1181(2) 0.68367(14) 0.94778(15) 0.0545(5) Uani 1 1 d . A .
C17 C 0.0849(7) 0.5689(5) 0.8383(5) 0.0497(18) Uani 1 1 d . . .
C18 C -0.0538(8) 0.5038(7) 0.8015(6) 0.067(2) Uani 1 1 d . . .
H18 H -0.1334 0.5228 0.8316 0.081 Uiso 1 1 calc R . .
C19 C -0.0728(9) 0.4121(7) 0.7210(7) 0.081(3) Uani 1 1 d . . .
H19 H -0.1657 0.3696 0.6975 0.097 Uiso 1 1 calc R . .
C20 C 0.0417(10) 0.3816(6) 0.6745(6) 0.072(2) Uani 1 1 d . . .
H20 H 0.0270 0.3192 0.6201 0.087 Uiso 1 1 calc R . .
C21 C 0.1777(8) 0.4445(6) 0.7096(6) 0.068(2) Uani 1 1 d . . .
H21 H 0.2565 0.4242 0.6790 0.082 Uiso 1 1 calc R . .
C22 C 0.2002(8) 0.5370(6) 0.7891(6) 0.067(2) Uani 1 1 d . . .
H22 H 0.2932 0.5793 0.8106 0.081 Uiso 1 1 calc R . .
C23 C 0.2466(7) 0.6697(5) 1.0393(5) 0.0506(18) Uani 1 1 d . . .
C24 C 0.2750(7) 0.5744(5) 1.0252(6) 0.059(2) Uani 1 1 d . . .
H24 H 0.2324 0.5178 0.9667 0.071 Uiso 1 1 calc R . .
C25 C 0.3684(8) 0.5636(6) 1.0996(6) 0.068(2) Uani 1 1 d . . .
H25 H 0.3890 0.4997 1.0910 0.081 Uiso 1 1 calc R . .
C26 C 0.4296(8) 0.6477(7) 1.1855(6) 0.068(2) Uani 1 1 d . . .
H26 H 0.4899 0.6401 1.2357 0.082 Uiso 1 1 calc R . .
C27 C 0.4037(8) 0.7426(6) 1.1988(6) 0.073(2) Uani 1 1 d . . .
H27 H 0.4475 0.7993 1.2569 0.087 Uiso 1 1 calc R . .
C28 C 0.3121(8) 0.7531(6) 1.1253(6) 0.064(2) Uani 1 1 d . . .
H28 H 0.2941 0.8176 1.1338 0.077 Uiso 1 1 calc R . .
C29 C 0.1905(8) 0.7934(5) 0.9272(5) 0.0567(19) Uani 1 1 d . . .
C35 C -0.0497(8) 0.7040(5) 0.9919(6) 0.068(2) Uani 1 1 d . . .
C32 C 0.3072(11) 0.9626(7) 0.8946(7) 0.090(3) Uani 1 1 d . . .
C31 C 0.3530(10) 0.8785(7) 0.8627(8) 0.116(4) Uani 1 1 d . A .
H31 H 0.4293 0.8736 0.8275 0.139 Uiso 1 1 calc R . .
C30 C 0.2953(10) 0.7932(7) 0.8776(8) 0.126(4) Uani 1 1 d . A .
H30 H 0.3333 0.7339 0.8510 0.151 Uiso 1 1 calc R . .
C33A C 0.241(2) 0.9810(10) 0.9829(14) 0.098(7) Uani 0.601(19) 1 d P A 1
C34A C 0.178(2) 0.8940(11) 0.9957(14) 0.091(7) Uani 0.601(19) 1 d P A 1
C33B C 0.152(2) 0.9384(18) 0.888(2) 0.078(10) Uani 0.399(19) 1 d P A 2
C34B C 0.091(2) 0.8561(16) 0.907(2) 0.067(8) Uani 0.399(19) 1 d P A 2
C36 C -0.0697(9) 0.7023(5) 1.0803(6) 0.078(2) Uani 1 1 d . A .
H36 H 0.0044 0.6878 1.1180 0.093 Uiso 1 1 calc R . .
C37 C -0.2005(11) 0.7221(7) 1.1139(8) 0.103(3) Uani 1 1 d . . .
H37 H -0.2155 0.7193 1.1729 0.124 Uiso 1 1 calc R A .
C38 C -0.3037(13) 0.7452(8) 1.0599(11) 0.138(5) Uani 1 1 d . A .
H38 H -0.3877 0.7630 1.0849 0.166 Uiso 1 1 calc R . .
C39 C -0.2919(13) 0.7439(10) 0.9697(11) 0.177(7) Uani 1 1 d . . .
H39 H -0.3690 0.7554 0.9317 0.212 Uiso 1 1 calc R A .
C40 C -0.1594(11) 0.7246(8) 0.9358(9) 0.140(5) Uani 1 1 d . A .
H40 H -0.1463 0.7258 0.8758 0.169 Uiso 1 1 calc R . .
O1 O 0.4282(15) 0.3933(11) 0.2079(10) 0.150(5) Uani 0.50 1 d P . .
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 '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'
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
C6 W1 C4 86.7(2) . . ?
C6 W1 C5 72.2(2) . . ?
C4 W1 C5 72.7(3) . . ?
C6 W1 C2 141.4(2) . . ?
C4 W1 C2 115.5(2) . . ?
C5 W1 C2 142.4(2) . . ?
C6 W1 C3 83.3(3) . . ?
C4 W1 C3 68.8(3) . . ?
C5 W1 C3 135.1(3) . . ?
C2 W1 C3 77.0(3) . . ?
C6 W1 C1 71.1(2) . . ?
C4 W1 C1 136.8(2) . . ?
C5 W1 C1 129.6(3) . . ?
C2 W1 C1 71.3(2) . . ?
C3 W1 C1 72.0(2) . . ?
C6 W1 N7 96.3(2) . . ?
C4 W1 N7 142.4(2) . . ?
C5 W1 N7 72.7(2) . . ?
C2 W1 N7 84.6(2) . . ?
C3 W1 N7 148.8(2) . . ?
C1 W1 N7 78.4(2) . . ?
C6 W1 N8 146.7(2) . . ?
C4 W1 N8 82.9(2) . . ?
C5 W1 N8 74.5(2) . . ?
C2 W1 N8 70.6(2) . . ?
C3 W1 N8 121.3(2) . . ?
C1 W1 N8 134.5(2) . . ?
N7 W1 N8 74.14(17) . . ?
N3 C3 W1 178.4(7) . . ?
N6 C6 W1 176.1(6) . . ?
N1 C1 W1 178.9(6) . . ?
N2 C2 W1 174.5(6) . . ?
N5 C5 W1 174.7(6) . . ?
N4 C4 W1 177.9(6) . . ?
C7 N7 C11 118.3(5) . . ?
C7 N7 W1 124.5(4) . . ?
C11 N7 W1 116.6(4) . . ?
N7 C7 C8 123.9(6) . . ?
C7 C8 C9 118.1(6) . . ?
C10 C9 C8 119.7(6) . . ?
C9 C10 C11 120.4(6) . . ?
N7 C11 C10 119.5(5) . . ?
N7 C11 C12 116.2(5) . . ?
C10 C11 C12 124.3(5) . . ?
N8 C12 C13 120.2(6) . . ?
N8 C12 C11 117.1(5) . . ?
C13 C12 C11 122.7(6) . . ?
C14 C13 C12 119.5(6) . . ?
C15 C14 C13 118.7(6) . . ?
C14 C15 C16 120.0(6) . . ?
N8 C16 C15 121.3(6) . . ?
C16 N8 C12 120.2(5) . . ?
C16 N8 W1 123.8(4) . . ?
C12 N8 W1 115.7(4) . . ?
C17 P1 C35 110.2(4) . . ?
C17 P1 C23 107.9(3) . . ?
C35 P1 C23 108.7(3) . . ?
C17 P1 C29 111.8(3) . . ?
C35 P1 C29 108.0(3) . . ?
C23 P1 C29 110.2(3) . . ?
C18 C17 C22 117.4(7) . . ?
C18 C17 P1 121.7(6) . . ?
C22 C17 P1 120.8(5) . . ?
C19 C18 C17 120.2(7) . . ?
C20 C19 C18 121.6(8) . . ?
C21 C20 C19 118.8(8) . . ?
C20 C21 C22 121.1(7) . . ?
C21 C22 C17 120.9(7) . . ?
C28 C23 C24 119.9(7) . . ?
C28 C23 P1 120.2(6) . . ?
C24 C23 P1 119.9(6) . . ?
C23 C24 C25 119.3(7) . . ?
C26 C25 C24 119.5(7) . . ?
C27 C26 C25 121.2(8) . . ?
C26 C27 C28 119.2(8) . . ?
C27 C28 C23 120.8(7) . . ?
C30 C29 C34A 114.2(9) . . ?
C30 C29 C34B 107.9(10) . . ?
C34A C29 C34B 54.4(9) . . ?
C30 C29 P1 122.3(6) . . ?
C34A C29 P1 119.1(7) . . ?
C34B C29 P1 119.9(8) . . ?
C36 C35 C40 120.0(8) . . ?
C36 C35 P1 122.0(7) . . ?
C40 C35 P1 118.1(7) . . ?
C31 C32 C33B 107.2(12) . . ?
C31 C32 C33A 113.8(10) . . ?
C33B C32 C33A 57.8(11) . . ?
C32 C31 C30 123.7(8) . . ?
C29 C30 C31 122.5(8) . . ?
C34A C33A C32 117.0(11) . . ?
C33A C34A C29 119.5(11) . . ?
C34B C33B C32 120.6(16) . . ?
C33B C34B C29 117.5(15) . . ?
C35 C36 C37 120.3(9) . . ?
C38 C37 C36 118.9(10) . . ?
C37 C38 C39 123.1(10) . . ?
C38 C39 C40 118.0(11) . . ?
C35 C40 C39 119.6(9) . . ?
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
W1 C6 2.132(6) . ?
W1 C4 2.134(7) . ?
W1 C5 2.141(9) . ?
W1 C2 2.148(8) . ?
W1 C3 2.155(7) . ?
W1 C1 2.165(7) . ?
W1 N7 2.188(4) . ?
W1 N8 2.226(4) . ?
C3 N3 1.141(7) . ?
C6 N6 1.145(7) . ?
C1 N1 1.135(7) . ?
C2 N2 1.148(7) . ?
C5 N5 1.159(8) . ?
C4 N4 1.143(7) . ?
N7 C7 1.335(7) . ?
N7 C11 1.365(6) . ?
C7 C8 1.361(7) . ?
C8 C9 1.373(8) . ?
C9 C10 1.355(8) . ?
C10 C11 1.393(7) . ?
C11 C12 1.443(7) . ?
C12 N8 1.344(6) . ?
C12 C13 1.398(7) . ?
C13 C14 1.379(8) . ?
C14 C15 1.367(8) . ?
C15 C16 1.379(7) . ?
C16 N8 1.330(7) . ?
P1 C17 1.777(7) . ?
P1 C35 1.782(7) . ?
P1 C23 1.789(7) . ?
P1 C29 1.799(7) . ?
C17 C18 1.397(8) . ?
C17 C22 1.401(8) . ?
C18 C19 1.372(10) . ?
C19 C20 1.369(10) . ?
C20 C21 1.366(9) . ?
C21 C22 1.368(9) . ?
C23 C28 1.373(9) . ?
C23 C24 1.377(8) . ?
C24 C25 1.393(9) . ?
C25 C26 1.369(9) . ?
C26 C27 1.365(10) . ?
C27 C28 1.372(9) . ?
C29 C30 1.298(9) . ?
C29 C34A 1.445(15) . ?
C29 C34B 1.45(2) . ?
C35 C36 1.371(10) . ?
C35 C40 1.372(11) . ?
C32 C31 1.271(11) . ?
C32 C33B 1.42(2) . ?
C32 C33A 1.475(16) . ?
C31 C30 1.393(10) . ?
C33A C34A 1.412(17) . ?
C33B C34B 1.40(2) . ?
C36 C37 1.393(10) . ?
C37 C38 1.333(13) . ?
C38 C39 1.364(15) . ?
C39 C40 1.407(11) . ?
