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_7717979
_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         'C46 H39 N10 O4 Y'
_chemical_formula_sum            'C46 H39 N10 O4 Y'
_chemical_formula_weight         884.78
_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             2024-03-31
_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                 102.249(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.6985(10)
_cell_length_b                   19.6817(10)
_cell_length_c                   25.6866(13)
_cell_measurement_reflns_used    9902
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      25.67
_cell_measurement_theta_min      2.36
_cell_volume                     9732.0(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 0.999
_diffrn_measured_fraction_theta_max 0.996
_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  0.1028
_diffrn_reflns_av_unetI/netI     0.0692
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            113555
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.450
_diffrn_reflns_theta_min         1.576
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.248
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5739
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0986 before and 0.0654 after correction.
The Ratio of minimum to maximum transmission is 0.7699.
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    1.208
_exptl_crystal_description       block
_exptl_crystal_F_000             3648
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_refine_diff_density_max         2.536
_refine_diff_density_min         -1.359
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1109
_refine_ls_number_reflns         19972
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.1213
_refine_ls_R_factor_gt           0.0897
_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^)+(0.0800P)^2^+67.6002P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2259
_refine_ls_wR_factor_ref         0.2438
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14008
_reflns_number_total             19972
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt03050h2.cif
_cod_data_source_block           mo_vs162b_test01_0m
_cod_depositor_comments
'Adding full bibliography for 7717973--7717980.cif.'
_cod_database_code               7717979
_shelx_shelxl_version_number     2019/1
_shelx_estimated_absorpt_t_max   0.845
_shelx_estimated_absorpt_t_min   0.835
_olex2_refinement_description
;
1. Uiso/Uaniso restraints and constraints
Uanis(C13) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C15) \\sim Ueq: with sigma of
0.015 and sigma for terminal atoms of 0.03
Uanis(C13) \\sim Ueq: with sigma of 0.015 and sigma for terminal atoms of 0.03
Uanis(C67) \\sim Ueq: with sigma of 0.015 and sigma for terminal atoms of 0.03
2.a Aromatic/amide H refined with riding coordinates:
 N16(H16), N10(H10), C88(H88), C58(H58), C62(H62), C46(H46), C42(H42),
 C59(H59), C23(H23), C39(H39), C81(H81), C65(H65), C91(H91), C73(H73), C60(H60),
  C92(H92), C89(H89), C74(H74), C35(H35), C69(H69), C4(H4), C75(H75), C6(H6),
 C61(H61), C12(H12), C27(H27), C38(H38), C90(H90), C50(H50), C5(H5), C52(H52),
 C45(H45), C43(H43), C36(H36), C37(H37), C29(H29), C85(H85), C22(H22), C44(H44),
  C13(H13), C51(H51), C16(H16A), C19(H19), C28(H28), C21(H21), C66(H66),
 C83(H83), C84(H84), C82(H82), C68(H68), C14(H14), C20(H20), C15(H15), C67(H67)
2.b Idealised Me refined as rotating group:
 C70(H70A,H70B,H70C), C47(H47A,H47B,H47C), C1(H1A,H1B,H1C), C24(H24A,H24B,
 H24C), C78(H78A,H78B,H78C), C32(H32A,H32B,H32C), C55(H55A,H55B,H55C), C9(H9A,
 H9B,H9C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              23007
_shelx_fab_checksum              62132
_olex2_submission_special_instructions 'No special instructions were received'