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_7701315
_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         'C45 H65 Eu N2 O6'
_chemical_formula_sum            'C45 H65 Eu N2 O6'
_chemical_formula_weight         881.95
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
_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                80.396(5)
_cell_angle_beta                 87.575(5)
_cell_angle_gamma                68.761(5)
_cell_formula_units_Z            2
_cell_length_a                   10.860(5)
_cell_length_b                   12.285(5)
_cell_length_c                   18.398(5)
_cell_measurement_reflns_used    9906
_cell_measurement_temperature    373(2)
_cell_measurement_theta_max      28.395
_cell_measurement_theta_min      4.160
_cell_volume                     2255.3(15)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'BRUKER APEX II'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      373.15
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.989
_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     0.71069
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_av_unetI/netI     0.0312
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            42304
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         28.000
_diffrn_reflns_theta_min         3.370
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.436
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.7044
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0529 before and 0.0436 after correction.
The Ratio of minimum to maximum transmission is 0.9446.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_description       Cuboid
_exptl_crystal_F_000             920
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.276
_exptl_crystal_size_mid          0.162
_exptl_crystal_size_min          0.154
_refine_diff_density_max         0.741
_refine_diff_density_min         -0.818
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         10801
_refine_ls_number_restraints     61
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0272
_refine_ls_R_factor_gt           0.0235
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0252P)^2^+1.1873P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0551
_refine_ls_wR_factor_ref         0.0569
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9978
_reflns_number_total             10801
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt02580d2.cif
_cod_data_source_block           17oot18_0ma
_cod_depositor_comments
'Adding full bibliography for 7701315--7701317.cif.'
_cod_database_code               7701315
_shelxl_version_number           2013-3