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_7716821
_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_sum            'C40 H40 Cl2 Eu N11 O11'
_chemical_formula_weight         1073.69
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-05-23 deposited with the CCDC.	2024-08-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.3200(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.7783(4)
_cell_length_b                   15.3608(6)
_cell_length_c                   25.6294(10)
_cell_measurement_reflns_used    9987
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      30.21
_cell_measurement_theta_min      2.243
_cell_volume                     4588.2(3)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector                 'Photon III detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Quest with Photon III detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0594
_diffrn_reflns_av_unetI/netI     0.0556
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            44281
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.999
_diffrn_reflns_theta_min         1.550
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'Incoatec I\ms'
_exptl_absorpt_coefficient_mu    1.553
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5934
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_description       block
_exptl_crystal_F_000             2168
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.120
_refine_diff_density_max         1.292
_refine_diff_density_min         -0.995
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     590
_refine_ls_number_reflns         12190
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0537
_refine_ls_R_factor_gt           0.0370
_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^)+(0.0294P)^2^+3.6827P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0756
_refine_ls_wR_factor_ref         0.0810
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9704
_reflns_number_total             12190
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt01698j2.cif
_cod_data_source_block           a_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7716819--7716821.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7716821
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.636
_shelx_estimated_absorpt_t_max   0.836
_shelx_res_checksum              42329
_shelx_hkl_checksum              18906