Synthesis, crystal structure, and BSA binding studies of new Co(II) and Ni(II) complexes of 2-(hydroxymethyl)-1H-imidazole-4,5-dicarboxylate
Li, Xiao-Fei; Yang, Yan-Qiu; Li, Ya-Xue; Yang, Huai-Xia; Zhao, Wen-Feng; Meng, Xiang-Ru; Inorganica Chimica Acta 505 (2020) 119469–; doi:10.1016/j.ica.2020.119469

data_1565210
_publ_section_title
;
 Synthesis, crystal structure, and BSA binding studies of new Co(II) and
 Ni(II) complexes of 2-(hydroxymethyl)-1H-imidazole-4,5-dicarboxylate
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119469
_journal_paper_doi               10.1016/j.ica.2020.119469
_journal_volume                  505
_journal_year                    2020
_chemical_formula_moiety         'C12 H14 N4 Ni O12'
_chemical_formula_sum            'C12 H14 N4 Ni O12'
_chemical_formula_weight         464.98
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 104.72(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.5445(13)
_cell_length_b                   13.644(3)
_cell_length_c                   9.4681(19)
_cell_measurement_reflns_used    2509
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.9083
_cell_measurement_theta_min      2.6787
_cell_volume                     817.7(3)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2004)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2004)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2004)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2005)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_unetI/netI     0.0359
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5067
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.911
_diffrn_reflns_theta_min         2.679
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.268
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8640
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku/MSC Inc., 2004)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.889
_exptl_crystal_description       Prism
_exptl_crystal_F_000             476
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.190
_refine_diff_density_max         0.408
_refine_diff_density_min         -0.430
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     134
_refine_ls_number_reflns         1941
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0474
_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^)+(0.0384P)^2^+0.9905P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0990
_refine_ls_wR_factor_ref         0.1035
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1711
_reflns_number_total             1941
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ICA-2020-505-119469.cif
_cod_data_source_block           p2
_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 built-in table derived
from the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last
updated on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8738 2021-04-28 16:35:53Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1565210
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.759
_shelx_estimated_absorpt_t_max   0.795
_shelx_res_checksum              2451
_shelx_hkl_checksum              57754