Tetrakis(μ-naphthalene-1-acetato)bis[(naphthalene-1-acetato)(1,10-phenanthroline)ytterbium(III)]
Xia, Hai-Tao; Liu, Yu-Fen; Wang, Da-Qi; Yang, Shu-Ping; Acta Crystallographica Section E 63 (2007) m2795–m2796; doi:10.1107/S1600536807051252

data_2215734
_publ_section_title
Tetrakis(\m-naphthalene-1-acetato)bis[(naphthalene-1-acetato)(1,10-phenanthroline)ytterbium(III)]
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2795
_journal_page_last               m2796
_journal_paper_doi               10.1107/S1600536807051252
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Yb (C12 H9 O2)3 (C12 H8 N2)]2'
_chemical_formula_moiety         'C96 H70 N4 O12 Yb2'
_chemical_formula_sum            'C96 H70 N4 O12 Yb2'
_chemical_formula_weight         1817.64
_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                114.189(3)
_cell_angle_beta                 99.559(2)
_cell_angle_gamma                103.485(2)
_cell_formula_units_Z            1
_cell_length_a                   12.3640(10)
_cell_length_b                   13.5622(12)
_cell_length_c                   13.5954(13)
_cell_measurement_reflns_used    5557
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.606
_cell_measurement_theta_min      2.573
_cell_volume                     1932.3(3)
_computing_cell_refinement       <i>SMART</i>
_computing_data_collection       '<i>SMART</i> (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Siemens SMART 1000 CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0204
_diffrn_reflns_av_sigmaI/netI    0.0437
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9882
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.72
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.475
_exptl_absorpt_correction_T_max  0.7392
_exptl_absorpt_correction_T_min  0.5048
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             910
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_refine_diff_density_max         2.493
_refine_diff_density_min         -1.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         6634
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0314
_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^)+(0.0503P)^2^+2.6017P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0745
_refine_ls_wR_factor_ref         0.0892
_reflns_number_gt                5654
_reflns_number_total             6634
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2427.cif
_cod_data_source_block           I
_cod_database_code               2215734
_cod_database_fobs_code          2215734