Synthesis, Crystal Structure, and Luminescent Properties of 2-(2,2,2-Trifluoroethyl)-1-indone Lanthanide Complexes
Jingya Li; Hongfeng Li; Pengfei Yan; Peng Chen; Guangfeng Hou; Guangming Li; Inorganic Chemistry 51 (2012) 5050–5057; doi:10.1021/ic202473b

data_4329036
_publ_contact_author_email       jingya1100@163.com
_publ_contact_author_name        ' Jing-Ya Li'
_publ_section_title
;
 Synthesis, Crystal Structure, and Luminescent Properties of
 2-(2,2,2-Trifluoroethyl)-1-indone Lanthanide Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5050
_journal_page_last               5057
_journal_paper_doi               10.1021/ic202473b
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C43 H26 F9 N2 O6 Sm'
_chemical_formula_sum            'C43 H26 F9 N2 O6 Sm'
_chemical_formula_weight         988.01
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_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                 95.80(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.018(2)
_cell_length_b                   9.1465(18)
_cell_length_c                   19.800(4)
_cell_measurement_reflns_used    17309
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.88
_cell_measurement_theta_min      3.01
_cell_volume                     1985.2(7)
_computing_cell_refinement       'RAPID-AUTO (Rigaku 1998 <i>RAPID-AUTO</i>)'
_computing_data_collection       'RAPID-AUTO (Rigaku 1998 <i>RAPID-AUTO</i>)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       '\w scan'
_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  0.0474
_diffrn_reflns_av_sigmaI/netI    0.0717
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            18413
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.02
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.572
_exptl_absorpt_correction_T_max  0.6524
_exptl_absorpt_correction_T_min  0.4257
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.653
_exptl_crystal_description       block
_exptl_crystal_F_000             978
_exptl_crystal_size_max          0.66
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.759
_refine_diff_density_min         -0.973
_refine_diff_density_rms         0.099
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.002(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         7901
_refine_ls_number_restraints     55
_refine_ls_restrained_S_all      1.187
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0448
_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^)+(0.0437P)^2^+0.4386P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1015
_refine_ls_wR_factor_ref         0.1063
_reflns_number_gt                6678
_reflns_number_total             7901
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic202473b_si_001_5.cif
_cod_data_source_block           Compound-5
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4329036