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_7713837
_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 H25 Cl2 Co N5 O4'
_chemical_formula_weight         541.29
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_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                90
_cell_angle_beta                 100.469(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.7622(15)
_cell_length_b                   18.351(4)
_cell_length_c                   18.175(3)
_cell_measurement_reflns_used    28844
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.310
_cell_measurement_theta_min      2.220
_cell_volume                     2545.8(9)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_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  0.1777
_diffrn_reflns_av_unetI/netI     0.1658
_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
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_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            28844
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.310
_diffrn_reflns_theta_min         2.220
_diffrn_source                   microfocus
_exptl_absorpt_coefficient_mu    0.919
_exptl_absorpt_correction_T_max  0.863
_exptl_absorpt_correction_T_min  0.694
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'Light Pink'
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_description       Block
_exptl_crystal_F_000             1116
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   0.999
_exptl_transmission_factor_min   0.995
_refine_diff_density_max         0.776
_refine_diff_density_min         -1.012
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
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_refine_ls_number_parameters     307
_refine_ls_number_reflns         6308
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_refine_ls_restrained_S_all      0.946
_refine_ls_R_factor_all          0.1917
_refine_ls_R_factor_gt           0.0867
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1920P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2450
_refine_ls_wR_factor_ref         0.3250
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2884
_reflns_number_total             6308
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt01422c2.cif
_cod_data_source_block           1
_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        2545.8(8)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7713837
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.694
_shelx_estimated_absorpt_t_max   0.863
_shelx_res_checksum              43085
_shelx_fab_checksum              99444