Synthesis, Crystal Structures, and Magnetic Properties of Three Novel Ferrocenecarboxylato-Bridged Lanthanide Dimers
Hongwei Hou; Gang Li; Linke Li; Yu Zhu; Xiangru Meng; Yaoting Fan; Inorganic Chemistry 42 (2003) 428–435; doi:10.1021/ic025753w

data_4312944
_publ_section_title
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 Synthesis, Crystal Structures, and Magnetic Properties of Three Novel
 Ferrocenecarboxylato-Bridged Lanthanide Dimers
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              428
_journal_page_last               435
_journal_paper_doi               10.1021/ic025753w
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C70 H78 Fe6 Gd2 O20'
_chemical_formula_weight         1888.92
_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
_cell_angle_alpha                75.46(3)
_cell_angle_beta                 87.25(3)
_cell_angle_gamma                65.25(3)
_cell_formula_units_Z            1
_cell_length_a                   11.019(2)
_cell_length_b                   12.122(2)
_cell_length_c                   15.297(3)
_cell_measurement_reflns_used    200
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      25.2
_cell_measurement_theta_min      2
_cell_volume                     1792.3(8)
_computing_cell_refinement       raxis
_computing_data_collection       raxis
_computing_data_reduction        raxis
_computing_molecular_graphics    texsan
_computing_publication_material  texsan
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291(2)
_diffrn_measurement_device       R-axis-IV
_diffrn_measurement_method       'Osillation  frames'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1172
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            5462
_diffrn_reflns_theta_max         27.67
_diffrn_reflns_theta_min         1.38
_exptl_absorpt_coefficient_mu    3.071
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.750
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             942
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         3.926
_refine_diff_density_min         -2.324
_refine_diff_density_rms         0.277
_refine_ls_extinction_coef       0.0000(7)
_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_all   1.061
_refine_ls_goodness_of_fit_obs   1.121
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         5456
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.099
_refine_ls_restrained_S_obs      1.121
_refine_ls_R_factor_all          0.1247
_refine_ls_R_factor_obs          0.1035
_refine_ls_shift/esd_max         -2.734
_refine_ls_shift/esd_mean        0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1813P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2808
_refine_ls_wR_factor_obs         0.2553
_reflns_number_observed          4288
_reflns_number_total             5462
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic025753w_s1_1.cif
_cod_data_source_block           complex1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1813P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1813P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1792.4(6)
_cod_database_code               4312944