#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:48:41 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179264 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/84/4318494.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_4318494
loop_
_publ_author_name
'Hui-Zhong Kou'
'Song Gao'
'Chun-Hui Li'
'Dai-Zheng Liao'
'Bei-Chuan Zhou'
'Ru-Ji Wang'
'Yadong Li'
_publ_contact_author_address
;
Department of Chemistry
Tsinghua University
Beijing 100084
People's Republic of China
;
_publ_contact_author_email       kouhz@mail.tsinghua.edu.cn
_publ_contact_author_fax         86-10-62788765
_publ_contact_author_name        'Hui-Zhong KOU'
_publ_contact_author_phone       86(10)62771789
_publ_section_title
;
 Characterization of a Soluble Molecular Magnet: Unusual Magnetic Behavior
 of Cyano-Bridged Gd(III)-Cr(III) Complexes with One-Dimensional and
 Nanoscaled Square Structures
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4756
_journal_page_last               4762
_journal_paper_doi               10.1021/ic025704j
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C20 H40 Cr2 Gd2 N28 O12'
_chemical_formula_weight         1283.30
_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                95.97(3)
_cell_angle_beta                 107.34(2)
_cell_angle_gamma                98.25(3)
_cell_formula_units_Z            1
_cell_length_a                   8.6163(17)
_cell_length_b                   11.521(6)
_cell_length_c                   12.692(3)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      1.018
_cell_measurement_theta_min      0.854
_cell_volume                     1175.8(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0838
_diffrn_reflns_av_sigmaI/netI    0.0569
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4986
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    3.313
_exptl_absorpt_correction_T_max  0.918
_exptl_absorpt_correction_T_min  0.854
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.813
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thin platelet'
_exptl_crystal_F_000             628
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.414
_refine_diff_density_min         -2.106
_refine_diff_density_rms         0.221
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         4115
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.154
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0458
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0750P)²+4.5074P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1172
_refine_ls_wR_factor_ref         0.1405
_reflns_number_gt                3615
_reflns_number_total             4115
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic025704j_s2_2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'psi scan' changed to
'psi-scan' according to the built-in table from CIF Core dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        1175.7(7)
_cod_database_code               4318494
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
Gd1 Gd 0.09507(4) 0.25574(3) 0.24517(3) 0.03083(16) Uani 1 1 d . . .
Cr1 Cr 0.48965(13) 0.29691(10) 0.69658(10) 0.0309(3) Uani 1 1 d . . .
O3 O -0.1056(7) 0.3749(6) 0.1580(5) 0.0477(14) Uani 1 1 d . . .
O4 O -0.0610(8) 0.2945(7) 0.3609(5) 0.0566(16) Uani 1 1 d . . .
C6 C 0.3308(11) 0.4048(9) 0.7238(8) 0.050(2) Uani 1 1 d . . .
C5 C 0.6619(10) 0.4477(7) 0.7091(7) 0.0408(17) Uani 1 1 d . . .
O5 O 0.0793(7) 0.0705(6) 0.3242(7) 0.065(2) Uani 1 1 d . . .
O6 O 0.3157(7) 0.1676(7) 0.2236(6) 0.0650(19) Uani 1 1 d . . .
C1 C 0.3823(10) 0.2955(7) 0.5274(6) 0.0389(17) Uani 1 1 d . . .
C3 C 0.6474(11) 0.1848(8) 0.6731(8) 0.048(2) Uani 1 1 d . . .
O2 O -0.1398(11) 0.1207(6) 0.1335(6) 0.078(2) Uani 1 1 d . . .
C2 C 0.3117(9) 0.1529(7) 0.6880(8) 0.0429(18) Uani 1 1 d . . .
N1 N 0.3060(9) 0.2927(7) 0.4357(6) 0.0488(17) Uani 1 1 d . . .
C4 C 0.5819(10) 0.3004(8) 0.8673(7) 0.0455(19) Uani 1 1 d . . .
N2 N 0.2125(10) 0.0757(8) 0.6836(8) 0.065(2) Uani 1 1 d . . .
N4 N 0.6306(12) 0.3012(9) 0.9615(7) 0.074(3) Uani 1 1 d . . .
N6 N 0.2421(14) 0.4647(9) 0.7374(9) 0.079(3) Uani 1 1 d . . .
N3 N 0.7324(12) 0.1182(9) 0.6632(9) 0.069(2) Uani 1 1 d . . .
O1 O 0.1081(15) 0.2724(9) 0.0627(8) 0.102(4) Uani 1 1 d . . .
C7 C 0.1414(16) 0.3323(15) -0.0054(10) 0.085(4) Uani 1 1 d . . .
C8 C -0.1990(17) 0.0437(9) 0.0455(10) 0.079(4) Uani 1 1 d . . .
N18 N -0.1808(16) 0.0622(10) -0.0518(10) 0.096(4) Uani 1 1 d . . .
H18A H -0.1269 0.1289 -0.0576 0.115 Uiso 1 1 calc R . .
H18B H -0.2229 0.0077 -0.1092 0.115 Uiso 1 1 calc R . .
N7 N -0.294(3) -0.0539(13) 0.0516(13) 0.195(12) Uani 1 1 d . . .
H7A H -0.3134 -0.0633 0.1131 0.234 Uiso 1 1 calc R . .
H7B H -0.3365 -0.1083 -0.0059 0.234 Uiso 1 1 calc R . .
C9 C 0.4668(9) 0.1761(8) 0.2468(8) 0.0468(19) Uani 1 1 d . . .
C10 C -0.0851(11) 0.2944(9) 0.4538(8) 0.053(2) Uani 1 1 d . . .
N9 N -0.0507(13) 0.2078(10) 0.5123(8) 0.079(3) Uani 1 1 d . . .
H9A H -0.0113 0.1506 0.4869 0.094 Uiso 1 1 calc R . .
H9B H -0.0677 0.2087 0.5758 0.094 Uiso 1 1 calc R . .
N8 N -0.1603(16) 0.3753(12) 0.4883(10) 0.097(4) Uani 1 1 d . . .
H8A H -0.1926 0.4277 0.4473 0.116 Uiso 1 1 calc R . .
H8B H -0.1771 0.3757 0.5518 0.116 Uiso 1 1 calc R . .
N11 N 0.5409(14) 0.1034(12) 0.2969(19) 0.181(11) Uani 1 1 d . . .
H11A H 0.4868 0.0453 0.3164 0.217 Uiso 1 1 calc R . .
H11B H 0.6464 0.1110 0.3122 0.217 Uiso 1 1 calc R . .
N10 N 0.5524(14) 0.2636(17) 0.2203(16) 0.181(11) Uani 1 1 d . . .
H10A H 0.5038 0.3158 0.1865 0.217 Uiso 1 1 calc R . .
H10B H 0.6577 0.2694 0.2365 0.217 Uiso 1 1 calc R . .
N12 N 0.283(2) 0.3830(17) -0.0011(19) 0.157(8) Uani 1 1 d . . .
N13' N 0.044(3) 0.418(3) -0.024(3) 0.113(11) Uani 0.50 1 d P . .
N13 N 0.072(4) 0.285(4) -0.124(2) 0.155(17) Uani 0.50 1 d P . .
N5 N 0.7508(10) 0.5358(7) 0.7224(7) 0.0541(19) 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'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 '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
O4 Gd1 O2 85.8(3) . . ?
O4 Gd1 O6 145.7(3) . . ?
O2 Gd1 O6 103.8(3) . . ?
O4 Gd1 O1 141.8(3) . . ?
O2 Gd1 O1 78.1(4) . . ?
O6 Gd1 O1 72.3(3) . . ?
O4 Gd1 O3 71.0(2) . . ?
O2 Gd1 O3 74.0(3) . . ?
O6 Gd1 O3 143.2(3) . . ?
O1 Gd1 O3 71.4(3) . . ?
O4 Gd1 O5 79.5(3) . . ?
O2 Gd1 O5 70.4(2) . . ?
O6 Gd1 O5 73.3(3) . . ?
O1 Gd1 O5 125.3(3) . . ?
O3 Gd1 O5 134.9(2) . . ?
O4 Gd1 N5 95.3(3) . 2_666 ?
O2 Gd1 N5 145.0(3) . 2_666 ?
O6 Gd1 N5 94.9(3) . 2_666 ?
O1 Gd1 N5 79.8(3) . 2_666 ?
O3 Gd1 N5 73.4(2) . 2_666 ?
O5 Gd1 N5 144.2(2) . 2_666 ?
O4 Gd1 N1 77.5(2) . . ?
O2 Gd1 N1 141.2(3) . . ?
O6 Gd1 N1 74.7(3) . . ?
O1 Gd1 N1 134.1(4) . . ?
O3 Gd1 N1 130.1(2) . . ?
O5 Gd1 N1 72.2(2) . . ?
N5 Gd1 N1 72.1(2) 2_666 . ?
C6 Cr1 C2 88.2(4) . . ?
C6 Cr1 C3 178.0(3) . . ?
C2 Cr1 C3 90.4(3) . . ?
C6 Cr1 C1 87.8(3) . . ?
C2 Cr1 C1 89.0(3) . . ?
C3 Cr1 C1 93.6(4) . . ?
C6 Cr1 C4 88.7(4) . . ?
C2 Cr1 C4 89.1(4) . . ?
C3 Cr1 C4 89.9(4) . . ?
C1 Cr1 C4 176.1(3) . . ?
C6 Cr1 C5 88.8(4) . . ?
C2 Cr1 C5 176.9(3) . . ?
C3 Cr1 C5 92.6(3) . . ?
C1 Cr1 C5 91.7(3) . . ?
C4 Cr1 C5 90.0(3) . . ?
C10 O4 Gd1 150.3(6) . . ?
N6 C6 Cr1 179.1(9) . . ?
N5 C5 Cr1 173.9(8) . . ?
C9 O6 Gd1 147.0(6) . . ?
N1 C1 Cr1 172.3(7) . . ?
N3 C3 Cr1 176.4(8) . . ?
C8 O2 Gd1 144.6(10) . . ?
N2 C2 Cr1 178.7(8) . . ?
C1 N1 Gd1 167.7(7) . . ?
N4 C4 Cr1 178.9(9) . . ?
C7 O1 Gd1 150.7(11) . . ?
O1 C7 N12 126.4(15) . . ?
O1 C7 N13' 110.6(13) . . ?
N12 C7 N13' 105.1(18) . . ?
O1 C7 N13 118.6(17) . . ?
N12 C7 N13 100.7(17) . . ?
N13' C7 N13 88(2) . . ?
O2 C8 N7 116.9(14) . . ?
O2 C8 N18 123.2(11) . . ?
N7 C8 N18 119.7(12) . . ?
O6 C9 N11 121.6(11) . . ?
O6 C9 N10 120.0(10) . . ?
N11 C9 N10 118.4(11) . . ?
O4 C10 N8 119.6(9) . . ?
O4 C10 N9 120.8(9) . . ?
N8 C10 N9 119.3(10) . . ?
C5 N5 Gd1 170.2(8) . 2_666 ?
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
Gd1 O4 2.319(6) . ?
Gd1 O2 2.335(7) . ?
Gd1 O6 2.351(6) . ?
Gd1 O1 2.378(7) . ?
Gd1 O3 2.440(5) . ?
Gd1 O5 2.454(6) . ?
Gd1 N5 2.501(7) 2_666 ?
Gd1 N1 2.505(7) . ?
Cr1 C6 2.054(9) . ?
Cr1 C2 2.061(8) . ?
Cr1 C3 2.066(9) . ?
Cr1 C1 2.066(8) . ?
Cr1 C4 2.068(9) . ?
Cr1 C5 2.075(8) . ?
O4 C10 1.257(11) . ?
C6 N6 1.139(12) . ?
C5 N5 1.144(11) . ?
O6 C9 1.233(10) . ?
C1 N1 1.149(11) . ?
C3 N3 1.156(12) . ?
O2 C8 1.273(13) . ?
C2 N2 1.125(11) . ?
C4 N4 1.141(12) . ?
O1 C7 1.232(13) . ?
C7 N12 1.257(19) . ?
C7 N13' 1.38(3) . ?
C7 N13 1.45(3) . ?
C8 N7 1.316(18) . ?
C8 N18 1.325(18) . ?
C9 N11 1.240(14) . ?
C9 N10 1.295(14) . ?
C10 N8 1.318(14) . ?
C10 N9 1.320(13) . ?
N5 Gd1 2.501(7) 2_666 ?
