Influence of symmetry on the luminescence and radiative lifetime of nine-coordinate europium complexes.
Shavaleev, Nail M.; Eliseeva, Svetlana V.; Scopelliti, Rosario; Bünzli, Jean-Claude G; Inorganic chemistry 54 (2015) 9166–9173; doi:10.1021/acs.inorgchem.5b01580

data_4346495
_publ_section_title
;
 Influence of symmetry on the luminescence and radiative lifetime of
 nine-coordinate europium complexes.
;
_journal_issue                   18
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9166
_journal_page_last               9173
_journal_paper_doi               10.1021/acs.inorgchem.5b01580
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C60 H42 La N9 O6, C2 H3 N'
_chemical_formula_sum            'C62 H45 La N10 O6'
_chemical_formula_weight         1164.99
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
_audit_update_record
;
2014-02-06 # Formatted by publCIF

;
_cell_angle_alpha                79.403(10)
_cell_angle_beta                 79.779(16)
_cell_angle_gamma                64.729(10)
_cell_formula_units_Z            4
_cell_length_a                   14.530(3)
_cell_length_b                   15.0592(14)
_cell_length_c                   29.683(6)
_cell_measurement_reflns_used    151
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.163
_cell_measurement_theta_min      3.103
_cell_volume                     5737.3(18)
_computing_cell_refinement       'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs, 1990-2000)'
_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      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_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  0.0630
_diffrn_reflns_av_sigmaI/netI    0.0453
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            191462
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.32
_exptl_absorpt_coefficient_mu    0.804
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7605
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker AXS, 2003'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       pris
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_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.42
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_refine_diff_density_rms         0.101
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         25530
_refine_ls_number_restraints     344
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_refine_ls_R_factor_all          0.0738
_refine_ls_R_factor_gt           0.0591
_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^)+(0.0083P)^2^+20.8925P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1151
_refine_ls_wR_factor_ref         0.1194
_reflns_number_gt                21491
_reflns_number_total             25530
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b01580_si_002.cif
_cod_data_source_block           ns54
_cod_original_cell_volume        5737.5(17)
_cod_database_code               4346495