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_7717149
_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 H24 F2 N7 O11 Sm'
_chemical_formula_sum            'C28 H24 F2 N7 O11 Sm'
_chemical_formula_weight         822.89
_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
_audit_creation_date             2022-07-16
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2022-08-09 deposited with the CCDC.	2024-10-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.645(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.577(4)
_cell_length_b                   8.6260(16)
_cell_length_c                   15.710(3)
_cell_measurement_reflns_used    4567
_cell_measurement_temperature    110.00
_cell_measurement_theta_max      27.67
_cell_measurement_theta_min      2.62
_cell_volume                     3166.6(10)
_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  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      110.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0758
_diffrn_reflns_av_unetI/netI     0.0730
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            32653
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.000
_diffrn_reflns_theta_min         2.517
_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    1.937
_exptl_absorpt_correction_T_max  0.6478
_exptl_absorpt_correction_T_min  0.5576
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1415 before and 0.0610 after correction.
The Ratio of minimum to maximum transmission is 0.8608.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.726
_exptl_crystal_description       block
_exptl_crystal_F_000             1636
_exptl_crystal_size_max          0.102
_exptl_crystal_size_mid          0.095
_exptl_crystal_size_min          0.089
_refine_diff_density_max         1.655
_refine_diff_density_min         -1.296
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     444
_refine_ls_number_reflns         9221
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.0630
_refine_ls_R_factor_gt           0.0436
_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^)+(0.0375P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0899
_refine_ls_wR_factor_ref         0.0977
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6960
_reflns_number_total             9221
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt02489c3.cif
_cod_data_source_block           w
_cod_depositor_comments
'Adding full bibliography for 7717147--7717151.cif.'
_cod_database_code               7717149
_shelx_shelxl_version_number     2018/3
_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. Uiso/Uaniso restraints and constraints
Uanis(O10) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
3.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C27(H27A,H27B)
3.b Aromatic/amide H refined with riding coordinates:
 C16(H16), C13(H13), C5(H5), C11(H11), C8(H8), C17(H17), C12(H12), C18(H18),
 C4(H4), C22(H22), C7(H7), C25(H25), C23(H23), C26(H26)
3.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C28(H28A,H28B,H28C)
;
_shelx_res_checksum              51049
_shelx_hkl_checksum              16858
_olex2_submission_special_instructions 'No special instructions were received'