Structure and Emission Properties of Er3Q9 (Q = 8-Quinolinolate)
Flavia Artizzu; Paola Deplano; Luciano Marchiò; Maria Laura Mercuri; Luca Pilia; Angela Serpe; Francesco Quochi; Riccardo Orrù; Fabrizio Cordella; Francesco Meinardi; Riccardo Tubino; Andrea Mura; Giovanni Bongiovanni; Inorganic Chemistry 44 (2005) 840–842; doi:10.1021/ic0483895

data_4308533
_publ_section_title
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Structure and Emission Properties of Er3Q9 (Q = 8-Quinolinolate)
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              840
_journal_page_last               842
_journal_paper_doi               10.1021/ic0483895
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'C81 H54 Er3 N9 O9, C2 H3 N'
_chemical_formula_sum            'C83 H57 Er3 N10 O9'
_chemical_formula_weight         1840.17
_chemical_name_systematic
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 ?
;
_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                83.488(1)
_cell_angle_beta                 79.302(1)
_cell_angle_gamma                83.831(1)
_cell_formula_units_Z            2
_cell_length_a                   12.352(1)
_cell_length_b                   16.775(1)
_cell_length_c                   18.199(1)
_cell_measurement_reflns_used    10986
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.03
_cell_measurement_theta_min      1.23
_cell_volume                     3667.0(4)
_computing_cell_refinement       Saint
_computing_data_collection       Smart
_computing_data_reduction        Saint
_computing_molecular_graphics    'Ortep3 for windows'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker Smart 1000 CCD area detector'
_diffrn_measurement_method       'Theta & omega 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  0.0374
_diffrn_reflns_av_sigmaI/netI    0.0987
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            31568
_diffrn_reflns_theta_full        27.03
_diffrn_reflns_theta_max         27.03
_diffrn_reflns_theta_min         1.23
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    3.468
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.881
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.667
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1802
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.838
_refine_diff_density_min         -1.286
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.926
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     919
_refine_ls_number_reflns         15582
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.926
_refine_ls_R_factor_all          0.0841
_refine_ls_R_factor_gt           0.0390
_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^)+(0.0010P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0487
_refine_ls_wR_factor_ref         0.0520
_reflns_number_gt                8765
_reflns_number_total             15582
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0483895si20050105_094526.cif
_cod_data_source_block           Er3(8-quinolinolate)9.CH3CN
_cod_depositor_comments
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The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
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_cod_database_code               4308533