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_7717976
_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 H42 N10 O10 Y2, C H4 O'
_chemical_formula_sum            'C50 H46 N10 O11 Y2'
_chemical_formula_weight         1140.79
_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             2024-04-17
_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                 109.381(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.0195(6)
_cell_length_b                   28.4143(15)
_cell_length_c                   14.6931(7)
_cell_measurement_reflns_used    9949
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      26.34
_cell_measurement_theta_min      2.31
_cell_volume                     5127.5(4)
_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      100.0
_diffrn_measured_fraction_theta_full 0.998
_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  0.0923
_diffrn_reflns_av_unetI/netI     0.0481
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            76086
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.433
_diffrn_reflns_theta_min         2.053
_exptl_absorpt_coefficient_mu    2.321
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6804
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0970 before and 0.0626 after correction.
The Ratio of minimum to maximum transmission is 0.9128.
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    1.478
_exptl_crystal_description       plate
_exptl_crystal_F_000             2328
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.503
_refine_diff_density_min         -0.493
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     697
_refine_ls_number_reflns         10527
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0379
_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^)+(0.0355P)^2^+4.8161P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0822
_refine_ls_wR_factor_ref         0.0922
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7950
_reflns_number_total             10527
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt03050h2.cif
_cod_data_source_block           mo_vj11_ii_0m
_cod_depositor_comments
'Adding full bibliography for 7717973--7717980.cif.'
_cod_database_code               7717976
_shelx_shelxl_version_number     2019/1
_shelx_estimated_absorpt_t_max   0.854
_shelx_estimated_absorpt_t_min   0.768
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 O8-H8
 1 with sigma of 0.05
3. Uiso/Uaniso restraints and constraints
Uanis(C49) \\sim Ueq, Uanis(C48) \\sim Ueq: with sigma of 0.05 and sigma for
terminal atoms of 0.1
Uanis(C52) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C51) \\sim Ueq, Uanis(C50) \\sim Ueq, Uanis(C52) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.01
4. Others
 Fixed Sof: C49(0.3) C48(0.5) C52(0.3) C50(0.4) C51(0.5)
5.a Rotating group:
 O9(H9A,H9B)
5.b Aromatic/amide H refined with riding coordinates:
 C29(H29), C28(H28), C30(H30), C23(H23), C19(H19), C40(H40), C47(H47),
 C43(H43), C36(H36), C22(H22), C4(H4), C12(H12), C39(H39), C46(H46), C5(H5),
 C13(H13), C6(H6), C38(H38), C37(H37), C20(H20), C21(H21), C16(H16), C45(H45),
 C14(H14), C44(H44), C15(H15)
5.c Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C), C25(H25A,H25B,H25C), C9(H9C,H9D,H9E), C1(H1A,H1B,H1C),
 C53(H53A,H53B,H53C)
5.d Idealised tetrahedral OH refined as rotating group:
 O10(H10), O13(H13A)
;
_shelx_res_checksum              72749
_olex2_submission_special_instructions 'No special instructions were received'