Synthesis, Structure, and Reactivity of Lanthanide Complexes Incorporating Indolyl Ligands in Novel Hapticities
Zhijun Feng; Xiancui Zhu; Shaoyin Wang; Shaowu Wang; Shuangliu Zhou; Yun Wei; Guangchao Zhang; Baojia Deng; Xiaolong Mu; Inorganic Chemistry 52 (2013) 9549–9556; doi:10.1021/ic401515q

data_4335797
_publ_section_title
;
 Synthesis, Structure, and Reactivity of Lanthanide Complexes
 Incorporating Indolyl Ligands in Novel Hapticities
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9549
_journal_page_last               9556
_journal_paper_doi               10.1021/ic401515q
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C100 H132 Eu2 N8 O2'
_chemical_formula_weight         1782.06
_space_group_IT_number           96
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4nw 2abw'
_symmetry_space_group_name_H-M   'P 43 21 2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.0633(6)
_cell_length_b                   13.0633(6)
_cell_length_c                   65.076(5)
_cell_measurement_reflns_used    9945
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      0.00
_cell_measurement_theta_min      0.00
_cell_volume                     11105.2(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0727
_diffrn_reflns_av_sigmaI/netI    0.0536
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       84
_diffrn_reflns_limit_l_min       -83
_diffrn_reflns_number            95512
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    1.162
_exptl_absorpt_correction_T_max  0.8732
_exptl_absorpt_correction_T_min  0.8450
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.066
_exptl_crystal_description       block
_exptl_crystal_F_000             3720
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_platon_squeeze_details
;
;
_refine_diff_density_max         1.014
_refine_diff_density_min         -1.244
_refine_diff_density_rms         0.085
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.88(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     517
_refine_ls_number_reflns         12708
_refine_ls_number_restraints     103
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0961
_refine_ls_R_factor_gt           0.0723
_refine_ls_shift/su_max          0.054
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0859P)^2^+23.6848P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1725
_refine_ls_wR_factor_ref         0.1834
_reflns_number_gt                9407
_reflns_number_total             12708
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic401515q_si_002_4.cif
_cod_data_source_block           5
_cod_database_code               4335797