Crystal structures and intense luminescence of tris(3-(2'-pyridyl)-pyrazolyl)borate Tb(3+) and Eu(3+) complexes with carboxylate co-ligands.
Mikhalyova, Elena A.; Yakovenko, Anastasiya V.; Zeller, Matthias; Gavrilenko, Konstantin S.; Kiskin, Mikhail A.; Smola, Sergey S.; Dotsenko, Vladimir P.; Eremenko, Igor L.; Addison, Anthony W.; Pavlishchuk, Vitaly V.; Dalton transactions (Cambridge, England : 2003) 46 (2017) 3457–3469; doi:10.1039/c6dt04757b

data_7041708
_publ_section_title
;
 Crystal structures and intense luminescence of
 tris(3-(2'-pyridyl)-pyrazolyl)borate Tb(3+) and Eu(3+) complexes with
 carboxylate co-ligands.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3457
_journal_page_last               3469
_journal_paper_doi               10.1039/c6dt04757b
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety         'C46 H35 B Eu N9 O5, 0.9(C H2 Cl2)'
_chemical_formula_sum            'C46.9 H36.8 B Cl1.8 Eu N9 O5'
_chemical_formula_weight         1033.03
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2016-11-22 deposited with the CCDC.
2017-01-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.8540(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.9264(10)
_cell_length_b                   10.8115(9)
_cell_length_c                   37.345(3)
_cell_measurement_reflns_used    8170
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.06
_cell_measurement_theta_min      2.18
_cell_volume                     4395.8(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0616
_diffrn_reflns_av_unetI/netI     0.0686
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            40797
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.459
_diffrn_reflns_theta_min         2.086
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.595
_exptl_absorpt_correction_T_max  0.925
_exptl_absorpt_correction_T_min  0.796
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2004/1, Sheldrick, G.M., (2004)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2079
_exptl_crystal_preparation       ', Luminescent'
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.911
_refine_diff_density_min         -0.846
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.952
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     591
_refine_ls_number_reflns         13270
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      0.970
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0480
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0601P)^2^+4.2554P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1145
_refine_ls_wR_factor_ref         0.1272
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9883
_reflns_number_total             13270
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt04757b2.cif
_cod_data_source_block           eup
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'multi scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7041696--7041708.cif.
;
_cod_original_cell_volume        4395.8(7)
_cod_original_formula_sum        'C46.90 H36.80 B Cl1.80 Eu N9 O5'
_cod_database_code               7041708
_shelx_estimated_absorpt_t_min   0.796
_shelx_estimated_absorpt_t_max   0.925
_shelxl_version_number           2014/6
_shelx_res_checksum              89490