Manifestation of π-π Stacking Interactions in Luminescence Properties and Energy Transfer in Aromatically-Derived Tb, Eu and Gd Tris(pyrazolyl)borate Complexes.
Mikhalyova, Elena A.; Yakovenko, Anastasiya V.; Zeller, Matthias; Kiskin, Mikhail A.; Kolomzarov, Yuriy V.; Eremenko, Igor L.; Addison, Anthony W.; Pavlishchuk, Vitaly V.; Inorganic chemistry 54 (2015) 3125–3133; doi:10.1021/ic502120g

data_4342714
_publ_section_title
;
 Manifestation of \p-\p Stacking Interactions in Luminescence Properties
 and Energy Transfer in Aromatically-Derived Tb, Eu and Gd
 Tris(pyrazolyl)borate Complexes.
;
_journal_issue                   7
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3125
_journal_page_last               3133
_journal_paper_doi               10.1021/ic502120g
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C28 H27 B N9 O5 Tb, C2 H3 N'
_chemical_formula_sum            'C30 H30 B N10 O5 Tb'
_chemical_formula_weight         780.37
_space_group_IT_number           2
_space_group_name_Hall           '-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
_cell_angle_alpha                99.580(2)
_cell_angle_beta                 103.408(2)
_cell_angle_gamma                93.715(2)
_cell_formula_units_Z            2
_cell_length_a                   10.7529(19)
_cell_length_b                   11.044(2)
_cell_length_c                   13.947(3)
_cell_measurement_reflns_used    7297
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.73
_cell_measurement_theta_min      2.82
_cell_volume                     1579.4(5)
_computing_cell_refinement       'Apex2 v2011.2-0'
_computing_data_collection       'Apex2 v2011.2-0 (Bruker, 2011)'
_computing_data_reduction        'Apex2 v2011.2-0'
_computing_molecular_graphics    'SHELXTL 6.14'
_computing_publication_material  'SHELXTL 6.14'
_computing_structure_refinement
;  
SHELXTL 6.14, Shelxle (H\"ubschle et al., 2011)
;
_computing_structure_solution    'SHELXTL 6.14 (Bruker, 2003; Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.901
_diffrn_measurement_device_type  'Bruker AXS SMART APEX CCD diffractometer'
_diffrn_measurement_method       '\w 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  0.0223
_diffrn_reflns_av_sigmaI/netI    0.0320
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            20130
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         31.91
_diffrn_reflns_theta_min         1.53
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.296
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_correction_T_min  0.5594
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Apex2  v2011.2-0 (Bruker, 2011)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.641
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             780
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.814
_refine_diff_density_min         -0.975
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         9798
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0219
_refine_ls_R_factor_gt           0.0207
_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^)+(0.0175P)^2^+0.9005P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0491
_refine_ls_wR_factor_ref         0.0499
_reflns_number_gt                9379
_reflns_number_total             9798
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic502120g_si_005.cif
_cod_data_source_block           12mz019_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3105 2015-03-04 15:46:00Z robertas 

 Adding full bibliography for 4342713--4342716.cif.
;
_cod_original_cell_volume        1579.5(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4342714