Proton controlled synthesis of two dicopper(II) complexes and their magnetic and biomimetic catalytic studies along with probing the binding mode of the substrate to the metal centre
Jana, Narayan Ch.; Ghorai, Pravat; Brandão, Paula; Jaglicic, Zvonko; Panja, Anangamohan; Dalton Transactions  (2021) –; doi:10.1039/D1DT02369A

data_7708444
_publ_section_title
;
 Proton controlled synthesis of two dicopper(II) complexes and their
 magnetic and biomimetic catalytic studies along with probing the binding
 mode of the substrate to the metal centre
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT02369A
_journal_year                    2021
_chemical_formula_sum            'C74 H105 Br16 Cu6 N14 O23'
_chemical_formula_weight         3218.51
_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
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-09-21 deposited with the CCDC.	2021-09-27 downloaded from the CCDC.
;
_cell_angle_alpha                77.86(5)
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_cell_measurement_temperature    150(2)
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_cell_volume                     2521(6)
_computing_cell_refinement       'Bruker Smart'
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_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
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_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0497
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_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
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_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_reflns_theta_min         1.881
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    7.661
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.4506
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    2.121
_exptl_crystal_description       Block
_exptl_crystal_F_000             1565
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.162
_refine_diff_density_min         -0.837
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         11161
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0369
_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^)+(0.0143P)^2^+11.8273P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0742
_refine_ls_wR_factor_ref         0.0809
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9197
_reflns_number_total             11161
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt02369a2.cif
_cod_data_source_block           complex-3
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        2520(6)
_cod_database_code               7708444
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.261
_shelx_estimated_absorpt_t_max   0.579
_shelx_res_checksum              13035
_shelx_hkl_checksum              48937
_shelx_fab_checksum              82251