Templated assembly of a mu6-CO3 2- dodecanuclear lanthanum dibenzoylmethanide hydroxido cluster with concomitant formation of phenylglyoxylate.
Andrews, Philip C.; Beck, Tobias; Forsyth, Craig M.; Fraser, Benjamin H.; Junk, Peter C.; Massi, Massimiliano; Roesky, Peter W.; Dalton transactions (Cambridge, England : 2003)  (2007) 5651–5654; doi:10.1039/b710534g

data_7006235
_publ_section_title
;
 Templated assembly of a mu6-CO3 2- dodecanuclear lanthanum
 dibenzoylmethanide hydroxido cluster with concomitant formation of
 phenylglyoxylate.
;
_journal_issue                   48
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5651
_journal_page_last               5654
_journal_paper_doi               10.1039/b710534g
_journal_year                    2007
_chemical_formula_moiety         'C288 H228 La12 O64, 10(C7 H8)'
_chemical_formula_sum            'C358 H308 La12 O64'
_chemical_formula_weight         7300.96
_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-97
_cell_angle_alpha                107.81(3)
_cell_angle_beta                 111.54(3)
_cell_angle_gamma                102.31(3)
_cell_formula_units_Z            1
_cell_length_a                   19.861(4)
_cell_length_b                   21.886(4)
_cell_length_c                   22.000(4)
_cell_measurement_temperature    123(2)
_cell_volume                     7876(5)
_computing_cell_refinement       'Bruker Apex ii v1.0 (Bruker AXS, 2004)'
_computing_data_collection       'Bruker Apex ii v1.0 (Bruker AXS, 2004)'
_computing_data_reduction        'Bruker Apex ii v1.0 (Bruker AXS, 2004)'
_computing_molecular_graphics    'X-Seed (Barbour, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker X8 Apex CCD'
_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  0.0416
_diffrn_reflns_av_sigmaI/netI    0.0680
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            68311
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.00
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.666
_exptl_absorpt_correction_T_max  0.8511
_exptl_absorpt_correction_T_min  0.6809
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             3652
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.967
_refine_diff_density_min         -1.727
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1938
_refine_ls_number_reflns         35887
_refine_ls_number_restraints     144
_refine_ls_restrained_S_all      2.240
_refine_ls_R_factor_all          0.0681
_refine_ls_R_factor_gt           0.0536
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0295P)^2^+34.7143P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1135
_refine_ls_wR_factor_ref         0.1229
_reflns_number_gt                29793
_reflns_number_total             35887
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b710534g.txt
_cod_data_source_block           tbx20_m
_cod_original_cell_volume        7876(3)
_cod_database_code               7006235