New NIR-emissive tetranuclear Er(iii) complexes with 4-hydroxo-2,1,3-benzothiadiazolate and dibenzoylmethanide ligands: synthesis and characterization.
Sukhikh, Taisiya S.; Bashirov, Denis A.; Kuratieva, Natalia V.; Smolentsev, Anton I.; Bogomyakov, Artem S.; Burilov, Vladimir A.; Mustafina, Asia R.; Zibarev, Andrey V.; Konchenko, Sergey N.; Dalton transactions (Cambridge, England : 2003) 44 (2015) 5727–5734; doi:10.1039/c4dt03878a

data_7034172
_publ_section_title
;
 New NIR-emissive tetranuclear Er(iii) complexes with
 4-hydroxo-2,1,3-benzothiadiazolate and dibenzoylmethanide ligands:
 synthesis and characterization.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5727
_journal_page_last               5734
_journal_paper_doi               10.1039/c4dt03878a
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C114 H80 Er4 N8 O18 S4, 7(C7 H8)'
_chemical_formula_sum            'C163 H136 Er4 N8 O18 S4'
_chemical_formula_weight         3292.08
_chemical_name_systematic
; 
 ? 
;
_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
_audit_update_record
;
2015-01-27 deposited with the CCDC.
2015-02-09 downloaded from the CCDC.
;
_cell_angle_alpha                87.7790(10)
_cell_angle_beta                 89.7760(10)
_cell_angle_gamma                82.3760(10)
_cell_formula_units_Z            1
_cell_length_a                   14.1646(4)
_cell_length_b                   15.2641(4)
_cell_length_c                   16.4794(5)
_cell_measurement_reflns_used    9089
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.58
_cell_measurement_theta_min      2.19
_cell_volume                     3528.86(17)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2004)'
_computing_publication_material  'SHELXTL (Bruker, 2004)'
_computing_structure_refinement  'SHELXTL (Bruker, 2004)'
_computing_structure_solution    'SHELXTL (Bruker, 2004)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 25
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Nonius X8Apex CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0177
_diffrn_reflns_av_sigmaI/netI    0.0293
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            33663
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    2.483
_exptl_absorpt_correction_T_max  0.7893
_exptl_absorpt_correction_T_min  0.6635
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2004)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1650
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
Some of the solvent toluene molecules appeared to be highly disordered and it 
was difficult to model their positions reliably. Therefore, the structure 
was treated via PLATON/SQUEEZE (van der Sluis & Spek, 1990; Spek, 2003) 
procedure to remove the contribution of the electron density in the solvent 
regions from the intensity data. The total potential solvent accessible void 
volume was estimated to be 456 Ang**3 and the electron count per unit cell 
was 91, which were assigned to 2 toluene molecules per formula unit.
;
_refine_diff_density_max         1.815
_refine_diff_density_min         -0.822
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     838
_refine_ls_number_reflns         16173
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0274
_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^)+(0.0339P)^2^+3.4217P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0657
_refine_ls_wR_factor_ref         0.0693
_reflns_number_gt                13394
_reflns_number_total             16173
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt03878a2.cif
_cod_data_source_block           1
_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/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 3008 2015-01-20 13:52:24Z robertas 

 Adding full bibliography for 7034171--7034173.cif.
;
_cod_database_code               7034172