Oxidation and coupling of β-diketiminate ligand in lanthanide complexes: novel eight-nuclear lanthanide clusters with μ-, μ3-Cl, and μ4-O bridge.
Zhang, Jie; Zhang, Zhengxing; Chen, Zhenxia; Zhou, Xigeng; Dalton transactions (Cambridge, England : 2003) 41 (2012) 357–359; doi:10.1039/c1dt11383f

data_7017742
_publ_section_title
;
 Oxidation and coupling of \b-diketiminate ligand in lanthanide complexes:
 novel eight-nuclear lanthanide clusters with \m-, \m3-Cl, and \m4-O
 bridge.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              357
_journal_page_last               359
_journal_paper_doi               10.1039/c1dt11383f
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C61 H89 N4'
_chemical_formula_sum            'C61 H89 N4'
_chemical_formula_weight         878.36
_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                86.122(5)
_cell_angle_beta                 75.906(5)
_cell_angle_gamma                71.960(5)
_cell_formula_units_Z            2
_cell_length_a                   12.937(4)
_cell_length_b                   13.424(4)
_cell_length_c                   17.464(6)
_cell_measurement_reflns_used    778
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.269
_cell_measurement_theta_min      2.485
_cell_volume                     2796.9(15)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.0346
_diffrn_reflns_av_sigmaI/netI    0.1020
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11658
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    0.060
_exptl_absorpt_correction_T_max  0.9952
_exptl_absorpt_correction_T_min  0.9929
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.043
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             966
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.320
_refine_diff_density_min         -0.170
_refine_diff_density_rms         0.035
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.819
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     586
_refine_ls_number_reflns         9683
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.820
_refine_ls_R_factor_all          0.1323
_refine_ls_R_factor_gt           0.0555
_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^)+(0.0793P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1372
_refine_ls_wR_factor_ref         0.1605
_reflns_number_gt                4125
_reflns_number_total             9683
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt11383f.txt
_cod_data_source_block           f81122b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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        2796.9(16)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7017742