Synthesis and Structural Characterization of Constrained-Geometry Organolanthanide Chlorides and Alkyls Incorporating the Ligand [η5:σ-(C9H6)C2B10H10]2−
Shen, Hao; Chan, Hoi-Shan; Xie, Zuowei; Organometallics 27 (2008) 5309–; doi:10.1021/om8006344

data_4072172
_publ_section_title
;
 Synthesis and Structural Characterization of Constrained-Geometry
 Organolanthanide Chlorides and Alkyls Incorporating the Ligand
 [\h5:\s-(C9H6)C2B10H10]2&#x2212;
;
_journal_issue                   20
_journal_name_full               Organometallics
_journal_page_first              5309
_journal_paper_doi               10.1021/om8006344
_journal_volume                  27
_journal_year                    2008
_chemical_formula_sum            'C54 H96 B20 Cl4 Gd2 K2 O8'
_chemical_formula_weight         1624.01
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 103.323(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.9672(16)
_cell_length_b                   10.6340(11)
_cell_length_c                   22.436(2)
_cell_measurement_temperature    293(2)
_cell_volume                     3707.0(6)
_computing_cell_refinement       'Bruker sMART'
_computing_data_collection       'Bruker sMART'
_computing_data_reduction        'Bruker sMART'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0821
_diffrn_reflns_av_sigmaI/netI    0.0811
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            20532
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    2.076
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.7688
_exptl_absorpt_correction_type   sadabs
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1636
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.49
_exptl_crystal_size_min          0.45
_refine_diff_density_max         1.642
_refine_diff_density_min         -0.455
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.974
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         8008
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.974
_refine_ls_R_factor_all          0.0712
_refine_ls_R_factor_gt           0.0448
_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^)+(0.0303P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0890
_refine_ls_wR_factor_ref         0.0976
_reflns_number_gt                5783
_reflns_number_total             8008
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om8006344_si_001.cif
_cod_data_source_block           3b
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3707.0(7)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4072172