Crystal Structure and Highly Luminescent Properties Studies of Bis-β-diketonate Lanthanide Complexes
Jing Shi; Yanjun Hou; Wenyi Chu; Xiaohong Shi; Huiquan Gu; Bilin Wang; Zhizhong Sun; Inorganic Chemistry 52 (2013) 5013–5022; doi:10.1021/ic302726z

data_4334621
_publ_section_title
;
 Crystal Structure and Highly Luminescent Properties Studies of
 Bis-\b-diketonate Lanthanide Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5013
_journal_page_last               5022
_journal_paper_doi               10.1021/ic302726z
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C50 H38 F18 O16 Sm2'
_chemical_formula_sum            'C50 H38 F18 O16 Sm2'
_chemical_formula_weight         1537.50
_chemical_name_systematic
;
tris(\m2-1,3-bis(4,4,4-Trifluoro-3-oxido-1-(oxo)but-2-en-1-yl)phenyl)-
bis(1,2-dimethoxyethane-O,O')-di-Samarium(iii)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 92.0160(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.6073(8)
_cell_length_b                   12.9464(6)
_cell_length_c                   29.3024(14)
_cell_measurement_reflns_used    9904
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.3215
_cell_measurement_theta_min      2.4468
_cell_volume                     5917.1(5)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEXII 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  0.0156
_diffrn_reflns_av_sigmaI/netI    0.0148
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            25150
_diffrn_reflns_theta_full        28.34
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         2.45
_exptl_absorpt_coefficient_mu    2.085
_exptl_absorpt_correction_T_max  0.5551
_exptl_absorpt_correction_T_min  0.5207
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.726
_exptl_crystal_description       block
_exptl_crystal_F_000             3008
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.661
_refine_diff_density_min         -1.195
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.159
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     445
_refine_ls_number_reflns         7375
_refine_ls_number_restraints     109
_refine_ls_restrained_S_all      1.339
_refine_ls_R_factor_all          0.0332
_refine_ls_R_factor_gt           0.0297
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0206P)^2^+15.5108P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0656
_refine_ls_wR_factor_ref         0.0672
_reflns_number_gt                6775
_reflns_number_total             7375
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic302726z_si_002_3.cif
_cod_data_source_block           complex-4
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4334621