Comparative ParaCEST effect of amide and hydroxy group in divalent Cobalt and Nickel complexes of tripyridine-based ligands
Panda, Suvam Kumar; Torres, Julia; Kremer, Carlos; Singh, Akhilesh Kumar; Dalton Transactions  (2023) –; doi:10.1039/D3DT01422C

data_7713839
_publ_section_title
;
 Comparative ParaCEST effect of amide and hydroxy group in divalent Cobalt
 and Nickel complexes of tripyridine-based ligands
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT01422C
_journal_year                    2023
_chemical_formula_sum            'C21 H21 Cl2 Co N7 O3'
_chemical_formula_weight         549.28
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
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_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-05-10 deposited with the CCDC.	2023-08-30 downloaded from the CCDC.
;
_cell_angle_alpha                87.166(10)
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_cell_angle_gamma                88.984(9)
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_cell_length_b                   11.352(3)
_cell_length_c                   15.381(5)
_cell_measurement_reflns_used    32475
_cell_measurement_temperature    295(2)
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_cell_measurement_theta_min      2.179
_cell_volume                     1316.8(7)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker D8 Venture photon 100 CMOS detector'
_diffrn_measurement_method       'Omega and Phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2314
_diffrn_reflns_av_unetI/netI     0.2687
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       10
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_diffrn_reflns_limit_l_min       -21
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_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.543
_diffrn_reflns_theta_min         2.179
_diffrn_source                   microfocus
_exptl_absorpt_coefficient_mu    0.889
_exptl_absorpt_correction_T_max  0.874
_exptl_absorpt_correction_T_min  0.715
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'Light pink'
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_description       Block
_exptl_crystal_F_000             598
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   1.000
_exptl_transmission_factor_min   0.992
_refine_diff_density_max         0.639
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_refine_ls_number_reflns         7301
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_refine_ls_R_factor_all          0.2607
_refine_ls_R_factor_gt           0.0774
_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^)+(0.1127P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1791
_refine_ls_wR_factor_ref         0.2658
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2375
_reflns_number_total             7301
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt01422c2.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Empirical' was
changed to 'empirical' 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 8170 2020-07-09 18:12:32Z antanas 
;
_cod_original_cell_volume        1316.6(7)
_cod_database_code               7713839
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.715
_shelx_estimated_absorpt_t_max   0.874
_shelx_res_checksum              34011
_shelx_fab_checksum              90865