4,7-Substituted 1,10-phenanthroline-2,9-dicarboxamides: photophysics of ligands and their complexes with the Eu-Gd-Tb triad.
Avagyan, Nane A.; Lemport, Pavel S.; Polikovskiy, Trofim A.; Tsorieva, Alisia V.; Metlin, Mikhail T.; Taydakov, Ilya V.; Zonov, Roman V.; Lyssenko, Konstantin A.; Vokuev, Mikhail F.; Rodin, Igor A.; Tarasevich, Boris N.; Ustynyuk, Yuri A.; Nenajdenko, Valentine G.; Dalton transactions (Cambridge, England : 2003) 53 (2024) 14469–14480; doi:10.1039/d4dt01698j

data_7716820
_publ_section_title
;
 4,7-Substituted 1,10-phenanthroline-2,9-dicarboxamides: photophysics of
 ligands and their complexes with the Eu-Gd-Tb triad.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14469
_journal_page_last               14480
_journal_paper_doi               10.1039/d4dt01698j
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C32 H30 Eu N7 O11, 2(C2 H3 N)'
_chemical_formula_sum            'C36 H36 Eu N9 O11'
_chemical_formula_weight         922.70
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2023-09-15
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2024-05-23 deposited with the CCDC.	2024-08-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.892(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.3294(16)
_cell_length_b                   17.073(2)
_cell_length_c                   19.259(3)
_cell_measurement_reflns_used    3751
_cell_measurement_temperature    120.00
_cell_measurement_theta_max      24.182
_cell_measurement_theta_min      2.476
_cell_volume                     3951.8(9)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'APEX3 (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      120.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Quest with Photon III detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0934
_diffrn_reflns_av_unetI/netI     0.1087
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            35210
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.000
_diffrn_reflns_theta_min         1.612
_exptl_absorpt_coefficient_mu    1.657
_exptl_absorpt_correction_T_max  0.8622
_exptl_absorpt_correction_T_min  0.7132
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1250 before and 0.0685 after correction.
The Ratio of minimum to maximum transmission is 0.8272.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_description       block
_exptl_crystal_F_000             1864
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.338
_refine_diff_density_min         -1.388
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     520
_refine_ls_number_reflns         10508
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0724
_refine_ls_R_factor_gt           0.0518
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w=1/[\s^2^(Fo^2^)] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1113
_refine_ls_wR_factor_ref         0.1249
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7799
_reflns_number_total             10508
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt01698j2.cif
_cod_data_source_block           a_a
_cod_depositor_comments
'Adding full bibliography for 7716819--7716821.cif.'
_cod_original_cell_volume        3951.7(9)
_cod_database_code               7716820
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.879
_shelx_estimated_absorpt_t_min   0.801
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C31(H31A,H31B), C21(H21A,H21B)
2.b Aromatic/amide H refined with riding coordinates:
 C29(H29), C2(H2), C28(H28), C3(H3), C19(H19), C18(H18), C16(H16), C5(H5),
 C15(H15), C8(H8), C26(H26), C25(H25), C6(H6), C9(H9)
2.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C32(H32A,H32B,H32C), C30(H30A,H30B,H30C), C22(H22A,H22B,
 H22C), C4S(H4SA,H4SB,H4SC), C2S(H2SA,H2SB,H2SC)
;
_shelx_res_checksum              44831
_shelx_hkl_checksum              60172
_olex2_submission_special_instructions 'No special instructions were received'