A new approach to study semi-coordination using two 2-methyl-5-nitroimidazole copper(ii) complexes of biological interest as a model system
Fachini, Lucas G.; Baptistella, Gabriel B.; Postal, Kahoana; Santana, Francielli S.; de Souza, Emanuel M.; Ribeiro, Ronny R.; Nunes, Giovana G.; Sá, Eduardo L.; RSC Advances 13 (2023) 27997–28007; doi:10.1039/D3RA02130K

data_7247417
_publ_section_title
;
 A new approach to study semi-coordination using two
 2-methyl-5-nitroimidazole copper(ii) complexes of biological interest as
 a model system
;
_journal_issue                   40
_journal_name_full               'RSC Advances'
_journal_page_first              27997
_journal_page_last               28007
_journal_paper_doi               10.1039/D3RA02130K
_journal_volume                  13
_journal_year                    2023
_chemical_formula_moiety         'C8 H14 Cu N6 O6, 2(N O3), 2(H2 O)'
_chemical_formula_structural     '[Cu(C4H5N3O2)2(H2O)2](NO3)2(H2O)2'
_chemical_formula_sum            'C8 H18 Cu N8 O14'
_chemical_formula_weight         513.84
_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   difmap
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2023-03-14 deposited with the CCDC.	2023-08-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.104(11)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.714(2)
_cell_length_b                   10.504(4)
_cell_length_c                   14.095(5)
_cell_measurement_reflns_used    8487
_cell_measurement_temperature    201(2)
_cell_measurement_theta_max      28.64
_cell_measurement_theta_min      3.67
_cell_volume                     968.1(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3 (2015)'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEP (Johnson, 1976 and Farrugia, 2012)'
_computing_publication_material
'SHELXL-97 (Sheldrick, 2008) and WINGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT-2015 (Sheldrick 2015a)'
_diffrn_ambient_temperature      201(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Venture/Photon 100 CMOS'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_av_unetI/netI     0.0154
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            46208
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.998
_diffrn_reflns_theta_min         3.546
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.218
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6783
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 - Bruker AXS area detector scaling and absorption correction 
;
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.763
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             526
_exptl_crystal_size_max          0.356
_exptl_crystal_size_mid          0.321
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.395
_refine_diff_density_min         -0.343
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         2336
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0282
_refine_ls_R_factor_gt           0.0242
_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^)+(0.0400P)^2^+0.3056P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0668
_refine_ls_wR_factor_ref         0.0685
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2080
_reflns_number_total             2336
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ra02130k2.cif
_cod_data_source_block           shelx_CCDC1
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C8 H18 Cu1 N8 O14'
_cod_database_code               7247417
_shelx_shelxl_version_number     2017/1
_shelx_res_checksum              67594