Bipyridyldicarboxamides and f-metals: the influence of electron effects on the structure, stability, separation, and photophysical properties of their complexes.
Borisova, Nataliya E.; Kharcheva, Anastasia V.; Sumyanova, Tsagana B.; Gontcharenko, Victoria; Matveev, Pert I.; Starostin, Leonid; Trigub, Alexander; Ivanov, Alexey V.; Patsaeva, Svetlana V.; Dalton transactions (Cambridge, England : 2003) 53 (2024) 17673–17686; doi:10.1039/d4dt02489c

data_7717151
_publ_section_title
;
 Bipyridyldicarboxamides and f-metals: the influence of electron effects
 on the structure, stability, separation, and photophysical properties of
 their complexes.
;
_journal_issue                   43
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17673
_journal_page_last               17686
_journal_paper_doi               10.1039/d4dt02489c
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C28 H26 F2 La N7 O12, C2 H3 N'
_chemical_formula_sum            'C30 H29 F2 La N8 O12'
_chemical_formula_weight         870.52
_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     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2022-08-26
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2022-08-26 deposited with the CCDC.	2024-10-03 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 93.008(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.2480(11)
_cell_length_b                   10.8097(12)
_cell_length_c                   27.309(2)
_cell_measurement_reflns_used    9892
_cell_measurement_temperature    123.00
_cell_measurement_theta_max      31.52
_cell_measurement_theta_min      2.29
_cell_volume                     3610.7(6)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_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    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123.00
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Quest with Photon III detector'
_diffrn_measurement_method       'phi and omega shutterless scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0611
_diffrn_reflns_av_unetI/netI     0.0606
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            38328
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.03
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    1.264
_exptl_absorpt_correction_T_max  0.6487
_exptl_absorpt_correction_T_min  0.5563
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1302 before and 0.0613 after correction.
The Ratio of minimum to maximum transmission is 0.8576.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.601
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1744
_exptl_crystal_size_max          0.133
_exptl_crystal_size_mid          0.121
_exptl_crystal_size_min          0.086
_refine_diff_density_max         0.500
_refine_diff_density_min         -0.529
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     489
_refine_ls_number_reflns         10499
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0342
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0241P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0680
_refine_ls_wR_factor_ref         0.0730
_reflns_number_gt                8302
_reflns_number_total             10499
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d4dt02489c3.cif
_cod_data_source_block           q
_cod_depositor_comments
'Adding full bibliography for 7717147--7717151.cif.'
_cod_original_cell_volume        3610.6(6)
_cod_database_code               7717151
_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:
 C27(H27A,H27B), C2(H2A,H2B)
2.b Aromatic/amide H refined with riding coordinates:
 C16(H16), C11(H11), C18(H18), C17(H17), C12(H12), C13(H13), C22(H22),
 C26(H26), C4(H4), C23(H23), C5(H5), C25(H25), C8(H8), C7(H7)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2S(H2SA,H2SB,H2SC), C28(H28A,H28B,H28C)
;
_olex2_submission_special_instructions 'No special instructions were received'