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_7717977
_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         'C66 H57 Er2 N10 O9 P'
_chemical_formula_sum            'C66 H57 Er2 N10 O9 P'
_chemical_formula_weight         1499.70
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -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                96.120(2)
_cell_angle_beta                 103.752(2)
_cell_angle_gamma                106.503(2)
_cell_formula_units_Z            2
_cell_length_a                   12.4588(7)
_cell_length_b                   15.5778(8)
_cell_length_c                   16.9491(9)
_cell_measurement_reflns_used    9796
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.39
_cell_measurement_theta_min      2.39
_cell_volume                     3009.5(3)
_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
_diffrn_measured_fraction_theta_full 0.999
_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  0.0611
_diffrn_reflns_av_unetI/netI     0.0281
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            95368
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.400
_diffrn_reflns_theta_min         1.776
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.864
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6719
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1620 before and 0.0533 after correction.
The Ratio of minimum to maximum transmission is 0.9014.
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    1.655
_exptl_crystal_description       plate
_exptl_crystal_F_000             1492
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.674
_refine_diff_density_min         -0.389
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     801
_refine_ls_number_reflns         12324
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0201
_refine_ls_R_factor_gt           0.0171
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0180P)^2^+0.5781P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0413
_refine_ls_wR_factor_ref         0.0419
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11157
_reflns_number_total             12324
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt03050h2.cif
_cod_data_source_block           mo_vs259_rep01_0m
_cod_depositor_comments
'Adding full bibliography for 7717973--7717980.cif.'
_cod_database_code               7717977
_shelx_shelxl_version_number     2019/1
_shelx_estimated_absorpt_t_max   0.825
_shelx_estimated_absorpt_t_min   0.763
_olex2_refinement_description
;
1. Restrained distances
 O8-H8
 0.87 with sigma of 0.01
 C66-H8
 1.914908 with sigma of 0.02
 Er1-H8
 2.929733 with sigma of 0.02
2.a Aromatic/amide H refined with riding coordinates:
 C30(H30), C29(H29), C12(H12), C5(H5), C28(H28), C4(H4), C23(H23), C19(H19),
 C61(H61), C40(H40), C16(H16), C62(H62), C6(H6), C22(H22), C36(H36), C20(H20),
 C53(H53), C37(H37), C38(H38), C14(H14), C43(H43), C13(H13), C52(H52), C47(H47),
  C65(H65), C63(H63), C15(H15), C49(H49), C21(H21), C45(H45), C51(H51),
 C46(H46), C64(H64), C39(H39), C55(H55), C50(H50), C56(H56), C44(H44), C57(H57),
  C59(H59), C58(H58)
2.b Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C), C1(H1A,H1B,H1C), C9(H9A,H9B,H9C), C66(H66A,H66B,H66C),
 C25(H25A,H25B,H25C)
;
_shelx_res_checksum              58198
_olex2_submission_special_instructions 'No special instructions were received'