Ternary Eu(iii) and Tb(iii) β-diketonate complexes containing chalcones: photophysical studies and biological outlook
Abbas, Zafar; Dasari, Srikanth; Patra, Ashis K.; RSC Adv. 7 (2017) 44272–; doi:10.1039/C7RA08543E

data_7229168
_publ_section_title
;
 Ternary Eu(iii) and Tb(iii) \b-diketonate complexes containing chalcones:
 photophysical studies and biological outlook
;
_journal_issue                   70
_journal_name_full               'RSC Adv.'
_journal_page_first              44272
_journal_paper_doi               10.1039/C7RA08543E
_journal_volume                  7
_journal_year                    2017
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C47.50 H26.50 Eu F9 N O7 S3'
_chemical_formula_sum            'C47.5 H26.5 Eu F9 N O7 S3'
_chemical_formula_weight         1142.34
_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
;
2017-08-02 deposited with the CCDC.
2017-09-06 downloaded from the CCDC.
;
_cell_angle_alpha                99.053(2)
_cell_angle_beta                 101.429(2)
_cell_angle_gamma                105.634(2)
_cell_formula_units_Z            2
_cell_length_a                   10.5489(9)
_cell_length_b                   10.8247(9)
_cell_length_c                   21.7672(19)
_cell_measurement_reflns_used    9958
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.04
_cell_measurement_theta_min      2.42
_cell_volume                     2286.9(3)
_computing_cell_refinement       'Bruker APEX II V2012.4-3'
_computing_data_collection       'Bruker APEX II V2012.4-3'
_computing_data_reduction        'Bruker APEX II V2012.4-3'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_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  0.0588
_diffrn_reflns_av_sigmaI/netI    0.0462
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            45431
_diffrn_reflns_theta_full        25.07
_diffrn_reflns_theta_max         25.07
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    1.598
_exptl_absorpt_correction_T_max  0.7619
_exptl_absorpt_correction_T_min  0.7406
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS(Sheldrick,1997)
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.659
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1133
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_refine_diff_density_max         8.626
_refine_diff_density_min         -1.731
_refine_diff_density_rms         0.218
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     604
_refine_ls_number_reflns         8100
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.0806
_refine_ls_R_factor_gt           0.0663
_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^)+(0.1000P)^2^+20.2067P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1726
_refine_ls_wR_factor_ref         0.1867
_reflns_number_gt                6954
_reflns_number_total             8100
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7ra08543e2.cif
_cod_data_source_block           Eupypptta
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/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 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C47.50 H26.50 Eu F9 N O7 S3'
_cod_database_code               7229168