Structural varieties in heterobimetallic lanthanide disiloxanediolates: "inorganic metallocenes" versus in-plane metallacrowns.
Giessmann, Stephan; Blaurock, Steffen; Lorenz, Volker; Edelmann, Frank T.; Inorganic chemistry 46 (2007) 10383–10389; doi:10.1021/ic701227n

data_4339394
_publ_section_title
;
 Structural varieties in heterobimetallic lanthanide disiloxanediolates:
 &quot;inorganic metallocenes&quot; versus in-plane metallacrowns.
;
_journal_issue                   24
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10383
_journal_page_last               10389
_journal_paper_doi               10.1021/ic701227n
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C70 H83 Cl2 Li3 O11.5 Pr Si4'
_chemical_formula_weight         1453.35
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 90.64
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.0067(2)
_cell_length_b                   22.8399(4)
_cell_length_c                   23.0701(4)
_cell_measurement_reflns_used    257
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      1.71
_cell_volume                     7379.9(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL PLUS'
_computing_publication_material  'Bruker SHELXTL PLUS'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.925
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       'Omega-, phi- 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  0.0319
_diffrn_reflns_av_sigmaI/netI    0.0382
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            55538
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    0.853
_exptl_absorpt_correction_T_max  0.7840
_exptl_absorpt_correction_T_min  0.7266
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             3012
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.253
_refine_diff_density_min         -0.739
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     847
_refine_ls_number_reflns         16953
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0415
_refine_ls_shift/su_max          0.477
_refine_ls_shift/su_mean         0.025
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0769P)^2^+4.6117P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1162
_refine_ls_wR_factor_ref         0.1246
_reflns_number_gt                13998
_reflns_number_total             16953
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701227n-file004.cif
_cod_data_source_block           c11
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'multiscan' changed to
'multi-scan' according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_original_formula_sum        'C70 H83 Cl2 Li3 O11.50 Pr Si4'
_cod_database_code               4339394