Selective synthesis of a heterotetranuclear complex from a macrocyclic ligand with multiple identical chelating units.
Seki, Kota; Nakamura, Takashi; Dalton transactions (Cambridge, England : 2003) 54 (2025) 6034–6037; doi:10.1039/d5dt00623f

data_7718444
_publ_section_title
;
 Selective synthesis of a heterotetranuclear complex from a macrocyclic
 ligand with multiple identical chelating units.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6034
_journal_page_last               6037
_journal_paper_doi               10.1039/d5dt00623f
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety
'2(C82 H76 O16 F12 N4 Pd2 Mo2), 9(C4 H8 O), 4(C7 H16), 2(C H Cl3)'
_chemical_formula_sum            'C230 H290 Cl6 F24 Mo4 N8 O41 Pd4'
_chemical_formula_weight         5300.74
_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   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2025-02-15 deposited with the CCDC.	2025-03-26 downloaded from the CCDC.
;
_cell_angle_alpha                102.033(2)
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_cell_measurement_reflns_used    9921
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_computing_cell_refinement       'APEX3 (Bruker Nano, 2019)'
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_computing_data_reduction        'APEX3 (Bruker Nano, 2019)'
_computing_publication_material  'Yadokari-XG (Wakita, Nemoto et al., 2009)'
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_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker D8 goniometer'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'multilayered confocal mirror'
_diffrn_radiation_source         'rotating anode X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0822
_diffrn_reflns_av_unetI/netI     0.0615
_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_limit_h_max       20
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_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            332185
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.614
_diffrn_reflns_theta_min         0.994
_exptl_absorpt_coefficient_mu    0.600
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6244
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;    
 SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction 
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.352
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_exptl_crystal_size_max          0.520
_exptl_crystal_size_mid          0.110
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_refine_diff_density_max         3.954
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_refine_diff_density_rms         0.188
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         53865
_refine_ls_number_restraints     497
_refine_ls_restrained_S_all      1.144
_refine_ls_R_factor_all          0.1506
_refine_ls_R_factor_gt           0.1239
_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^)+(0.0784P)^2^+246.9277P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2923
_refine_ls_wR_factor_ref         0.3083
_reflns_Friedel_coverage         0.000
_reflns_number_gt                40830
_reflns_number_total             53865
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt00623f2.cif
_cod_data_source_block           s102a_a_sq
_cod_depositor_comments
'Adding full bibliography for 7718442--7718445.cif.'
_cod_original_cell_volume        13024(5)
_cod_database_code               7718444
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.746
_shelx_estimated_absorpt_t_max   0.942
_shelx_res_checksum              91398
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