An insight into the route from CO<sub>2</sub> fixation to CO<sub>3</sub><sup>2-</sup>-bridged dinuclear lanthanide(III) complexes featuring inner coordination post-synthetic modification.
Singh, Vaibhav; Urunikulavan, Vajeeha; Bar, Arun Kumar; Dalton transactions (Cambridge, England : 2003) 54 (2025) 4566–4576; doi:10.1039/d4dt03050h

data_7717975
_publ_section_title
;
 An insight into the route from CO<sub>2</sub> fixation to
 CO<sub>3</sub><sup>2-</sup>-bridged dinuclear lanthanide(III) complexes
 featuring inner coordination post-synthetic modification.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4566
_journal_page_last               4576
_journal_paper_doi               10.1039/d4dt03050h
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C49 H47 N10 O9 Y2, C F3 O3 S'
_chemical_formula_sum            'C50 H47 F3 N10 O12 S Y2'
_chemical_formula_weight         1246.85
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2024-04-16
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-08-20 deposited with the CCDC.	2025-02-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.009(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.9095(11)
_cell_length_b                   28.744(3)
_cell_length_c                   15.0415(16)
_cell_measurement_reflns_used    2404
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      22.73
_cell_measurement_theta_min      2.31
_cell_volume                     5308.0(9)
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1978
_diffrn_reflns_av_unetI/netI     0.1112
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            66465
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.144
_diffrn_reflns_theta_max         25.144
_diffrn_reflns_theta_min         1.955
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.297
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5780
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1036 before and 0.0835 after correction.
The Ratio of minimum to maximum transmission is 0.7756.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'metallic yellowish yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_description       plate
_exptl_crystal_F_000             2536
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.395
_refine_diff_density_min         -1.822
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     689
_refine_ls_number_reflns         9469
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.1180
_refine_ls_R_factor_gt           0.0677
_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^)+(0.0955P)^2^+16.4185P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1666
_refine_ls_wR_factor_ref         0.1959
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6106
_reflns_number_total             9469
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt03050h2.cif
_cod_data_source_block           mo_vj12_test_0m
_cod_depositor_comments
'Adding full bibliography for 7717973--7717980.cif.'
_cod_database_code               7717975
_shelx_shelxl_version_number     2019/1
_shelx_estimated_absorpt_t_max   0.894
_shelx_estimated_absorpt_t_min   0.856
_olex2_refinement_description
;
1. Restrained distances
 O8-H8
 0.87 with sigma of 0.01
 C48-H8
 1.912663 with sigma of 0.02
 Y1-H8
 2.915918 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
Uanis(C50) \\sim Ueq: with sigma of 0.015 and sigma for terminal atoms of 0.03
Uanis(S1) = Uanis(O10)
Uanis(F2) = Uanis(C50) = Uanis(F3) = Uanis(C50) = Uanis(F1) = Uanis(C50)
3.a Aromatic/amide H refined with riding coordinates:
 N1(H1), C36(H36), C12(H12), C40(H40), C6(H6), C37(H37), C16(H16), C43(H43),
 C47(H47), C15(H15), C5(H5), C29(H29), C20(H20), C30(H30), C4(H4), C46(H46),
 C19(H19), C28(H28), C13(H13), C23(H23), C45(H45), C22(H22), C39(H39), C14(H14),
  C21(H21), C44(H44), C38(H38)
3.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C33(H33A,H33B,H33C), C25(H25A,H25B,H25C), C48(H48A,H48B,
 H48C), C9(H9A,H9B,H9C), C49(H49A,H49B,H49C)
3.c Idealised tetrahedral OH refined as rotating group:
 O9(H9)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              21386
_shelx_fab_checksum              14945
_olex2_submission_special_instructions 'No special instructions were received'