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_4312945
_publ_section_title
;
 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            'C68 H72 Fe6 N0 Nd2 O19'
_chemical_formula_weight         1816.84
_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                117.83(3)
_cell_angle_beta                 104.62(3)
_cell_angle_gamma                91.33(3)
_cell_formula_units_Z            1
_cell_length_a                   8.900(2)
_cell_length_b                   14.621(3)
_cell_length_c                   15.384(3)
_cell_measurement_reflns_used    180
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      25.4
_cell_measurement_theta_min      2
_cell_volume                     1689.6(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    0.4292
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            6415
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    2.828
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.786
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             908
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.204
_refine_diff_density_min         -1.662
_refine_diff_density_rms         0.172
_refine_ls_extinction_coef       0.0073(8)
_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   1.103
_refine_ls_goodness_of_fit_obs   1.132
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         6415
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.103
_refine_ls_restrained_S_obs      1.132
_refine_ls_R_factor_all          0.0718
_refine_ls_R_factor_obs          0.0568
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0907P)^2^+1.0274P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1508
_refine_ls_wR_factor_obs         0.1407
_reflns_number_observed          5343
_reflns_number_total             6415
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic025753w_s1_2.cif
_cod_data_source_block           complex2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0907P)^2^+1.0274P] 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^)+(0.0907P)^2^+1.0274P] 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        1689.5(6)
_cod_database_code               4312945