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_4312946
_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            'C34 H35 Fe3 O9 Y'
_chemical_formula_weight         844.05
_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                117.42(3)
_cell_angle_beta                 91.03(3)
_cell_angle_gamma                104.92(3)
_cell_formula_units_Z            2
_cell_length_a                   8.812(2)
_cell_length_b                   15.286(3)
_cell_length_c                   15.542(3)
_cell_measurement_reflns_used    200
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      25.2
_cell_measurement_theta_min      2
_cell_volume                     1772.8(9)
_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    0.0536
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5701
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         1.50
_exptl_absorpt_coefficient_mu    2.874
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.716
_refine_diff_density_min         -0.858
_refine_diff_density_rms         0.213
_refine_ls_extinction_coef       0.0453(42)
_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   1.095
_refine_ls_goodness_of_fit_obs   1.126
_refine_ls_matrix_type           full
_refine_ls_number_parameters     427
_refine_ls_number_reflns         5701
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_restrained_S_obs      1.126
_refine_ls_R_factor_all          0.1035
_refine_ls_R_factor_obs          0.0926
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1647P)^2^+9.9512P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2649
_refine_ls_wR_factor_obs         0.2551
_reflns_number_observed          4991
_reflns_number_total             5701
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic025753w_s1_3.cif
_cod_data_source_block           complex3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1647P)^2^+9.9512P] 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^)+(0.1647P)^2^+9.9512P] 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        1772.9(6)
_cod_database_code               4312946