Cu(ii) 3,5-diiodosalicylate complexes: precursor-dependent formation of mono-, di-, tri- and tetranuclear compounds and 1D coordination polymers
Bondarenko, Mikhail A.; Abramov, Pavel A.; Korolkov, Ilya V.; Bogomyakov, Artem S.; Sokolov, Maxim N.; Adonin, Sergey A.; CrystEngComm 25 (2023) 130–136; doi:10.1039/D2CE01393B

data_7245883
_publ_section_title
;
 Cu(ii) 3,5-diiodosalicylate complexes: precursor-dependent formation of
 mono-, di-, tri- and tetranuclear compounds and 1D coordination polymers
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              130
_journal_page_last               136
_journal_paper_doi               10.1039/D2CE01393B
_journal_volume                  25
_journal_year                    2023
_chemical_formula_sum            'C52 H36 Cu4 I8 N4 O12'
_chemical_formula_weight         2178.21
_space_group_crystal_system      tetragonal
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_space_group_name_Hall           '-I 4ad'
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_atom_sites_solution_hydrogens   geom
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_audit_update_record
;
2022-11-03 deposited with the CCDC.	2022-11-22 downloaded from the CCDC.
;
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_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
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_computing_molecular_graphics    'ShelXle (H\"ubschle, 2011)'
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_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      140(2)
_diffrn_detector                 'CCD plate'
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_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0244
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_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
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_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_source                   'sealed X-ray tube'
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            dark-green
_exptl_crystal_density_diffrn    2.420
_exptl_crystal_description       block
_exptl_crystal_F_000             4048
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         2.715
_refine_diff_density_min         -3.040
_refine_diff_density_rms         0.171
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.160
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         2839
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.160
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0617
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+259.3857P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1165
_refine_ls_wR_factor_ref         0.1188
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2585
_reflns_number_total             2839
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            d2ce01393b2.cif
_cod_data_source_block           BM436_a
_cod_depositor_comments
'Adding full bibliography for 7245877--7245890.cif.'
_cod_original_cell_volume        5979.4(3)
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               7245883
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.285
_shelx_estimated_absorpt_t_max   0.401
_shelx_res_checksum              3129