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)
Ma, Bao-Qing; Gao, Song; Bai, Ou; Sun, Hao-Ling; Xu, Guang-Xian; Journal of the Chemical Society, Dalton Transactions  (2000) 1003–; doi:10.1039/b000490l

data_7009381
_publ_section_title
;
 Synthesis and structure of an unprecedented heterometallic
 tetranuclear cluster [Gd2Co2(\m4-O)(\m-H2O)(CDTA)2(H2O)6]&#x00B7;10H2O
 (H4CDTA&#x2005;=&#x2005;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
; 
 ? 
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_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+0.001xFc^2^\l^3^/sin(2\q)]^-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/[\s^2^(Fo^2^)+(0.0889P)^2^+88.5448P] where P=(Fo^2^+2Fc^2^)/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