Pi-bonding encapsulation in aryl-substituted lanthanide selenolates: monomeric compounds with apparent low-coordinate metal atoms.
Hauber, Sven-Oliver; Niemeyer, Mark; Chemical communications (Cambridge, England)  (2007) 275–277; doi:10.1039/b612182a

data_7101639
_publ_section_title
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 Pi-bonding encapsulation in aryl-substituted lanthanide selenolates:
 monomeric compounds with apparent low-coordinate metal atoms.
;
_journal_issue                   3
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              275
_journal_page_last               277
_journal_paper_doi               10.1039/b612182a
_journal_year                    2007
_chemical_formula_sum            'C72 H98 Cl Nd Se2'
_chemical_formula_weight         1301.11
_chemical_melting_point          481
_chemical_name_systematic
;
Chloro-bis[(2,4,6,2'',4'',6''-hexa-iso-propyl-1,1':3',1''-
terphen-2'-yl)selanido-\kappa Se]neodymium
;
_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                103.421(17)
_cell_angle_beta                 93.755(18)
_cell_angle_gamma                99.332(17)
_cell_formula_units_Z            2
_cell_length_a                   13.423(3)
_cell_length_b                   14.363(3)
_cell_length_c                   18.700(4)
_cell_measurement_temperature    173(2)
_cell_volume                     3440.4(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Siemens P3'
_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  0.061
_diffrn_reflns_av_sigmaI/netI    0.106
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            14143
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.48
_diffrn_standards_decay_%        <0.2
_diffrn_standards_interval_count 298
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.889
_exptl_absorpt_correction_T_max  0.884
_exptl_absorpt_correction_T_min  0.645
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            'pale green'
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1350
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.659
_refine_diff_density_min         -0.661
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.203
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     712
_refine_ls_number_reflns         12097
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.205
_refine_ls_R_factor_all          0.1220
_refine_ls_R_factor_gt           0.0653
_refine_ls_shift/su_max          0.002
_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^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1045
_refine_ls_wR_factor_ref         0.1174
_reflns_number_gt                7925
_reflns_number_total             12097
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b612182a.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' tag value 'psi-scans' was replaced
with 'psi-scan' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
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_cod_database_code               7101639