Symmetry correlations between crystallographic and photoluminescence study of ternary β-diketone europium(iii) based complexes using 1,10-phenanthroline as the ancillary ligand.
Alexander, Orbett T.; Kroon, Robin E.; Brink, Alice; Visser, Hendrik G.; Dalton transactions (Cambridge, England : 2003) 48 (2019) 16074–16082; doi:10.1039/c9dt02580d

data_7701317
_publ_section_title
;
 Symmetry correlations between crystallographic and photoluminescence
 study of ternary \b-diketone europium(iii) based complexes using
 1,10-phenanthroline as the ancillary ligand.
;
_journal_issue                   42
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16074
_journal_page_last               16082
_journal_paper_doi               10.1039/c9dt02580d
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C42 H23 Cl3 Eu F9 N2 O6'
_chemical_formula_sum            'C42 H23 Cl3 Eu F9 N2 O6'
_chemical_formula_weight         1080.93
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-05-13
_audit_update_record
;
2019-06-18 deposited with the CCDC.    2019-10-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 75.889(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.097(3)
_cell_length_b                   18.354(5)
_cell_length_c                   21.031(5)
_cell_measurement_reflns_used    5887
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      19.41
_cell_measurement_theta_min      4.12
_cell_volume                     4529(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1779
_diffrn_reflns_av_unetI/netI     0.1562
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            79772
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         28.000
_diffrn_reflns_theta_min         1.493
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.645
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4820
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1225 before and 0.1038 after correction.
The Ratio of minimum to maximum transmission is 0.6464.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_density_meas      0.314
_exptl_crystal_description       Cubic
_exptl_crystal_F_000             2128
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.314
_exptl_crystal_size_mid          0.173
_exptl_crystal_size_min          0.093
_refine_diff_density_max         1.455
_refine_diff_density_min         -4.125
_refine_diff_density_rms         0.444
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     580
_refine_ls_number_reflns         10911
_refine_ls_number_restraints     248
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.1936
_refine_ls_R_factor_gt           0.0915
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1949P)^2^+10.6759P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2394
_refine_ls_wR_factor_ref         0.3598
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5294
_reflns_number_total             10911
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt02580d2.cif
_cod_data_source_block           17oot6_0ma
_cod_depositor_comments
'Adding full bibliography for 7701315--7701317.cif.'
_cod_database_code               7701317
_shelxl_version_number           2013-3
_shelx_estimated_absorpt_t_max   0.862
_shelx_estimated_absorpt_t_min   0.626