#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:35:12 +0100 (vie 25 de mar de 2016) $
#$Revision: 179797 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/93/7009381.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_7009381
loop_
_publ_author_name
'Ma, Bao-Qing'
'Gao, Song'
'Bai, Ou'
'Sun, Hao-Ling'
'Xu, Guang-Xian'
_publ_section_title
;
 Synthesis and structure of an unprecedented heterometallic
 tetranuclear cluster [Gd2Co2(μ4-O)(μ-H2O)(CDTA)2(H2O)6]·10H2O
 (H4CDTA = trans-1,2-cyclohexanedinitrilotetraacetic
 acid)
;
_journal_issue                   7
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1003
_journal_paper_doi               10.1039/b000490l
_journal_year                    2000
_chemical_formula_sum            'C28 H70 Co2 Gd2 N4 O34'
_chemical_formula_weight         1439.24
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 109.640(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   24.940(2)
_cell_length_b                   9.7718(8)
_cell_length_c                   10.1941(6)
_cell_measurement_temperature    293(2)
_cell_volume                     2339.9(3)
_computing_cell_refinement       'HKL Denzo Scalepack'
_computing_data_collection       'Nonius Kappa CCD'
_computing_data_reduction        'HKL Denzo Maxus'
_computing_molecular_graphics    'Siemens SHELXTL (1990)'
_computing_publication_material  'Siemens SHELXL-97'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0.71
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       CCD
_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  0.0483
_diffrn_reflns_av_sigmaI/netI    0.0503
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9951
_diffrn_reflns_theta_full        26.36
_diffrn_reflns_theta_max         26.36
_diffrn_reflns_theta_min         3.40
_exptl_absorpt_coefficient_mu    3.604
_exptl_absorpt_correction_T_max  0.815
_exptl_absorpt_correction_T_min  0.713
_exptl_absorpt_correction_type   SORTAV
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    2.043
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle-like
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_refine_diff_density_max         3.711
_refine_diff_density_min         -2.083
_refine_diff_density_rms         0.296
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_coef       0.0011(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.173
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         4115
_refine_ls_number_restraints     145
_refine_ls_restrained_S_all      1.192
_refine_ls_R_factor_all          0.0808
_refine_ls_R_factor_gt           0.0712
_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)+(0.0889P)²+88.5448P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1821
_refine_ls_wR_factor_ref         0.1932
_reflns_number_gt                3777
_reflns_number_total             4115
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b000490l.txt
_cod_data_source_block           c2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_sg_symbol_H-M      C2
_cod_database_code               7009381
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -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
Co1 Co 0.56982(11) 1.2832(3) 0.9270(3) 0.0302(6) Uani 1 1 d U . .
Gd1 Gd 0.55820(2) 1.07137(11) 1.17856(6) 0.0205(3) Uani 1 1 d U . .
O1 O 0.5000 1.211(2) 1.0000 0.027(2) Uani 1 2 d SU . .
O2 O 0.5000 0.931(2) 1.0000 0.020(3) Uani 1 2 d SU . .
O3 O 0.6095(7) 1.281(2) 1.1761(16) 0.038(3) Uani 1 1 d U . .
O4 O 0.6869(5) 1.3170(17) 1.3304(17) 0.051(4) Uani 1 1 d U . .
O5 O 0.5269(9) 1.459(2) 0.868(3) 0.058(4) Uani 1 1 d U . .
O6 O 0.5213(8) 1.6815(19) 0.858(2) 0.052(5) Uani 1 1 d U . .
O7 O 0.6023(4) 1.079(2) 0.9965(10) 0.034(2) Uani 1 1 d U . .
O8 O 0.6473(7) 0.9056(16) 0.9424(19) 0.061(5) Uani 1 1 d DU . .
O9 O 0.4971(9) 1.201(3) 0.722(2) 0.060(4) Uani 1 1 d U . .
O10 O 0.4644(12) 1.255(5) 0.535(4) 0.22(3) Uani 1 1 d U . .
O11 O 0.6091(8) 0.857(2) 1.183(2) 0.059(4) Uani 1 1 d U . .
O12 O 0.5097(9) 0.915(2) 1.2790(18) 0.058(5) Uani 1 1 d U . .
O13 O 0.6349(5) 1.087(3) 1.3971(12) 0.060(4) Uani 1 1 d U . .
O14 O 0.6988(8) 0.909(2) 1.582(2) 0.078(6) Uani 1 1 d . . .
O15 O 0.4772(8) -0.083(2) 0.5010(19) 0.064(6) Uani 1 1 d . . .
O16 O 0.5861(9) 0.516(2) 1.336(2) 0.076(3) Uiso 1 1 d . . .
O17 O 0.6224(9) 0.756(2) 1.669(2) 0.076(3) Uiso 1 1 d . . .
O18 O 0.5625(9) 0.853(3) 0.923(3) 0.076(3) Uiso 1 1 d D . .
N1 N 0.6363(7) 1.4418(17) 0.9822(17) 0.035(2) Uani 1 1 d U . .
N2 N 0.6110(6) 1.2316(17) 0.7774(15) 0.032(2) Uani 1 1 d U . .
C1 C 0.6559(9) 1.334(2) 1.2156(19) 0.036(4) Uani 1 1 d U . .
C2 C 0.6814(8) 1.409(2) 1.119(2) 0.040(4) Uani 1 1 d U . .
H2B H 0.6994 1.4931 1.1625 0.048 Uiso 1 1 calc R . .
H2C H 0.7104 1.3520 1.1022 0.048 Uiso 1 1 calc R . .
C3 C 0.5474(7) 1.564(3) 0.8990(15) 0.032(3) Uani 1 1 d U . .
C4 C 0.6065(7) 1.578(3) 0.9958(16) 0.037(3) Uani 1 1 d U . .
H4A H 0.6070 1.5904 1.0906 0.044 Uiso 1 1 calc R . .
H4B H 0.6252 1.6550 0.9702 0.044 Uiso 1 1 calc R . .
C5 C 0.6213(7) 1.0127(19) 0.9173(19) 0.029(3) Uani 1 1 d U . .
C6 C 0.6209(6) 1.080(3) 0.7842(15) 0.030(3) Uani 1 1 d U . .
H6A H 0.5915 1.0370 0.7072 0.035 Uiso 1 1 calc R . .
H6B H 0.6571 1.0617 0.7716 0.035 Uiso 1 1 calc R . .
C7 C 0.5088(8) 1.223(2) 0.6179(18) 0.032(4) Uani 1 1 d U . .
C8 C 0.5720(8) 1.265(2) 0.6335(19) 0.038(4) Uani 1 1 d U . .
H8A H 0.5841 1.2166 0.5653 0.046 Uiso 1 1 calc R . .
H8B H 0.5737 1.3627 0.6165 0.046 Uiso 1 1 calc R . .
C9 C 0.6610(8) 1.451(2) 0.868(2) 0.036(3) Uani 1 1 d U . .
H9A H 0.6328 1.4988 0.7909 0.044 Uiso 1 1 calc R . .
C10 C 0.6662(9) 1.312(2) 0.8178(18) 0.037(4) Uani 1 1 d U . .
H10A H 0.6933 1.2630 0.8960 0.045 Uiso 1 1 calc R . .
C11 C 0.6916(10) 1.311(3) 0.698(2) 0.054(5) Uani 1 1 d U . .
H11B H 0.6995 1.2173 0.6780 0.065 Uiso 1 1 calc R . .
H11C H 0.6641 1.3488 0.6142 0.065 Uiso 1 1 calc R . .
C12 C 0.7472(11) 1.395(3) 0.738(3) 0.072(7) Uani 1 1 d DU . .
H12B H 0.7764 1.3487 0.8117 0.087 Uiso 1 1 calc R . .
H12C H 0.7600 1.4004 0.6577 0.087 Uiso 1 1 calc R . .
C13 C 0.7403(9) 1.541(3) 0.785(2) 0.073(8) Uani 1 1 d DU . .
H13B H 0.7148 1.5925 0.7082 0.087 Uiso 1 1 calc R . .
H13C H 0.7770 1.5868 0.8162 0.087 Uiso 1 1 calc R . .
C14 C 0.7161(9) 1.535(3) 0.905(2) 0.053(6) Uani 1 1 d U . .
H14A H 0.7085 1.6276 0.9291 0.064 Uiso 1 1 calc R . .
H14B H 0.7443 1.4953 0.9864 0.064 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'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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
O5 Co1 N2 108.6(9) . . ?
O5 Co1 O7 169.6(7) . . ?
N2 Co1 O7 78.7(5) . . ?
O5 Co1 N1 75.7(7) . . ?
N2 Co1 N1 81.3(6) . . ?
O7 Co1 N1 113.3(6) . . ?
O5 Co1 O1 88.6(8) . . ?
N2 Co1 O1 140.4(6) . . ?
O7 Co1 O1 81.2(6) . . ?
N1 Co1 O1 138.2(6) . . ?
O5 Co1 O9 81.5(9) . . ?
N2 Co1 O9 73.1(6) . . ?
O7 Co1 O9 93.8(7) . . ?
N1 Co1 O9 138.0(7) . . ?
O1 Co1 O9 74.7(5) . . ?
O5 Co1 O3 108.4(9) . . ?
N2 Co1 O3 128.3(6) . . ?
O7 Co1 O3 70.9(6) . . ?
N1 Co1 O3 74.2(6) . . ?
O1 Co1 O3 74.6(4) . . ?
O9 Co1 O3 147.4(6) . . ?
O5 Co1 Gd1 125.4(7) . . ?
N2 Co1 Gd1 125.0(4) . . ?
O7 Co1 Gd1 46.4(2) . . ?
N1 Co1 Gd1 119.1(4) . . ?
O1 Co1 Gd1 43.7(3) . . ?
O9 Co1 Gd1 102.9(5) . . ?
O3 Co1 Gd1 45.7(4) . . ?
O9 Gd1 O1 73.7(5) 2_657 . ?
O9 Gd1 O2 110.6(6) 2_657 . ?
O1 Gd1 O2 71.3(4) . . ?
O9 Gd1 O12 72.9(6) 2_657 . ?
O1 Gd1 O12 115.8(7) . . ?
O2 Gd1 O12 71.8(5) . . ?
O9 Gd1 O13 88.2(7) 2_657 . ?
O1 Gd1 O13 140.8(9) . . ?
O2 Gd1 O13 147.7(8) . . ?
O12 Gd1 O13 90.1(7) . . ?
O9 Gd1 O3 86.3(8) 2_657 . ?
O1 Gd1 O3 72.0(6) . . ?
O2 Gd1 O3 132.6(5) . . ?
O12 Gd1 O3 153.4(6) . . ?
O13 Gd1 O3 72.5(7) . . ?
O9 Gd1 O11 146.7(7) 2_657 . ?
O1 Gd1 O11 134.1(6) . . ?
O2 Gd1 O11 72.3(7) . . ?
O12 Gd1 O11 77.1(8) . . ?
O13 Gd1 O11 77.8(8) . . ?
O3 Gd1 O11 117.0(4) . . ?
O9 Gd1 O7 142.1(7) 2_657 . ?
O1 Gd1 O7 73.3(4) . . ?
O2 Gd1 O7 75.5(4) . . ?
O12 Gd1 O7 139.8(7) . . ?
O13 Gd1 O7 106.2(4) . . ?
O3 Gd1 O7 66.1(6) . . ?
O11 Gd1 O7 71.2(7) . . ?
O9 Gd1 Co1 102.0(6) 2_657 . ?
O1 Gd1 Co1 40.93(16) . . ?
O2 Gd1 Co1 87.6(3) . . ?
O12 Gd1 Co1 154.6(5) . . ?
O13 Gd1 Co1 114.9(5) . . ?
O3 Gd1 Co1 45.1(4) . . ?
O11 Gd1 Co1 111.3(5) . . ?
O7 Gd1 Co1 40.1(5) . . ?
O9 Gd1 Gd1 92.4(5) 2_657 2_657 ?
O1 Gd1 Gd1 35.5(5) . 2_657 ?
O2 Gd1 Gd1 35.7(4) . 2_657 ?
O12 Gd1 Gd1 94.4(5) . 2_657 ?
O13 Gd1 Gd1 175.4(6) . 2_657 ?
O3 Gd1 Gd1 103.0(4) . 2_657 ?
O11 Gd1 Gd1 104.0(5) . 2_657 ?
O7 Gd1 Gd1 70.7(2) . 2_657 ?
Co1 Gd1 Gd1 60.57(5) . 2_657 ?
Co1 O1 Co1 143.0(11) . 2_657 ?
Co1 O1 Gd1 105.9(2) . 2_657 ?
Co1 O1 Gd1 95.4(2) 2_657 2_657 ?
Co1 O1 Gd1 95.4(2) . . ?
Co1 O1 Gd1 105.9(2) 2_657 . ?
Gd1 O1 Gd1 109.0(9) 2_657 . ?
Gd1 O2 Gd1 108.5(9) . 2_657 ?
C1 O3 Co1 111.0(13) . . ?
C1 O3 Gd1 144.3(17) . . ?
Co1 O3 Gd1 89.2(6) . . ?
C3 O5 Co1 122.9(18) . . ?
C5 O7 Co1 116.5(12) . . ?
C5 O7 Gd1 147.0(16) . . ?
Co1 O7 Gd1 93.5(5) . . ?
C7 O9 Gd1 145.5(17) . 2_657 ?
C7 O9 Co1 111.7(15) . . ?
Gd1 O9 Co1 100.9(7) 2_657 . ?
C7 O10 C8 144(5) . 2_656 ?
C7 O10 C7 92(3) . 2_656 ?
C8 O10 C7 51.9(16) 2_656 2_656 ?
C9 N1 C2 111.0(15) . . ?
C9 N1 C4 110.8(15) . . ?
C2 N1 C4 109.5(15) . . ?
C9 N1 Co1 108.4(12) . . ?
C2 N1 Co1 110.7(11) . . ?
C4 N1 Co1 106.4(12) . . ?
C8 N2 C6 107.8(14) . . ?
C8 N2 C10 112.5(14) . . ?
C6 N2 C10 112.3(13) . . ?
C8 N2 Co1 109.4(11) . . ?
C6 N2 Co1 107.9(9) . . ?
C10 N2 Co1 106.9(11) . . ?
O4 C1 O3 120.4(18) . . ?
O4 C1 C2 115.7(17) . . ?
O3 C1 C2 123.4(18) . . ?
N1 C2 C1 110.8(15) . . ?
O5 C3 O6 124.6(17) . . ?
O5 C3 C4 121(3) . . ?
O6 C3 C4 114(2) . . ?
C3 C4 N1 105(2) . . ?
O8 C5 O7 127.2(19) . . ?
O8 C5 C6 114.0(18) . . ?
O7 C5 C6 118.1(18) . . ?
C5 C6 N2 115.0(16) . . ?
O10 C7 O9 103(3) . . ?
O10 C7 C8 132(2) . . ?
O9 C7 C8 118.8(17) . . ?
O10 C7 O10 83(2) . 2_656 ?
O9 C7 O10 173.9(18) . 2_656 ?
C8 C7 O10 55.4(11) . 2_656 ?
N2 C8 C7 109.7(14) . . ?
C10 C9 N1 108.9(16) . . ?
C10 C9 C14 113.8(17) . . ?
N1 C9 C14 114.2(17) . . ?
C9 C10 N2 113.2(16) . . ?
C9 C10 C11 112.7(17) . . ?
N2 C10 C11 110.9(15) . . ?
C12 C11 C10 110.9(18) . . ?
C13 C12 C11 113(2) . . ?
C12 C13 C14 110(2) . . ?
C13 C14 C9 112.5(17) . . ?
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
Co1 O5 2.01(2) . ?
Co1 N2 2.165(14) . ?
Co1 O7 2.18(2) . ?
Co1 N1 2.201(17) . ?
Co1 O1 2.226(8) . ?
Co1 O9 2.40(2) . ?
Co1 O3 2.395(16) . ?
Co1 Gd1 3.383(3) . ?
Gd1 O9 2.339(19) 2_657 ?
Gd1 O1 2.346(13) . ?
Gd1 O2 2.352(13) . ?
Gd1 O12 2.386(16) . ?
Gd1 O13 2.404(11) . ?
Gd1 O3 2.421(18) . ?
Gd1 O11 2.44(2) . ?
Gd1 O7 2.456(9) . ?
Gd1 Gd1 3.8180(11) 2_657 ?
O1 Co1 2.226(8) 2_657 ?
O1 Gd1 2.346(13) 2_657 ?
O2 Gd1 2.352(13) 2_657 ?
O3 C1 1.21(2) . ?
O4 C1 1.18(2) . ?
O5 C3 1.15(3) . ?
O6 C3 1.31(3) . ?
O7 C5 1.25(2) . ?
O8 C5 1.21(2) . ?
O9 C7 1.21(3) . ?
O9 Gd1 2.339(19) 2_657 ?
O10 C7 1.18(3) . ?
O10 C8 1.66(4) 2_656 ?
O10 C7 1.92(5) 2_656 ?
O15 O15 1.14(3) 2_656 ?
N1 C9 1.49(2) . ?
N1 C2 1.50(3) . ?
N1 C4 1.55(3) . ?
N2 C8 1.50(2) . ?
N2 C6 1.50(3) . ?
N2 C10 1.52(2) . ?
C1 C2 1.53(3) . ?
C3 C4 1.48(2) . ?
C5 C6 1.50(2) . ?
C7 C8 1.59(3) . ?
C7 O10 1.92(5) 2_656 ?
C9 C10 1.47(3) . ?
C9 C14 1.54(3) . ?
C10 C11 1.56(2) . ?
C11 C12 1.55(3) . ?
C12 C13 1.531(19) . ?
C13 C14 1.54(3) . ?
