Heterocyclic (pyrazine)carboxamide Ru(ii) complexes: structural, experimental and theoretical studies of interactions with biomolecules and cytotoxicity
Tsaulwayo, Nokwanda; Omondi, Reinner O.; Vijayan, Paranthaman; Sibuyi, Nicole R. S.; Meyer, Miché D.; Meyer, Mervin; Ojwach, Stephen O.; RSC Advances 14 (2024) 8322–8330; doi:10.1039/D4RA00525B

data_7248295
_publ_section_title
;
 Heterocyclic (pyrazine)carboxamide Ru(ii) complexes: structural,
 experimental and theoretical studies of interactions with biomolecules
 and cytotoxicity
;
_journal_issue                   12
_journal_name_full               'RSC Advances'
_journal_page_first              8322
_journal_page_last               8330
_journal_paper_doi               10.1039/D4RA00525B
_journal_volume                  14
_journal_year                    2024
_chemical_formula_sum            'C22 H21 Cl N4 O Ru S'
_chemical_formula_weight         526.01
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-10-31 deposited with the CCDC.	2024-03-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 123.154(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.4020(14)
_cell_length_b                   12.5878(8)
_cell_length_c                   18.9598(13)
_cell_measurement_reflns_used    9870
_cell_measurement_temperature    101(2)
_cell_measurement_theta_max      29.04
_cell_measurement_theta_min      2.27
_cell_volume                     4276.3(5)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      101(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_av_unetI/netI     0.0467
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            41325
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.069
_diffrn_reflns_theta_min         1.283
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.978
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.634
_exptl_crystal_description       Needle
_exptl_crystal_F_000             2128
_exptl_crystal_size_max          0.800
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.120
_refine_diff_density_max         2.206
_refine_diff_density_min         -1.584
_refine_diff_density_rms         0.161
_refine_ls_abs_structure_details
;
 Flack x determined using 4613 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.001(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     517
_refine_ls_number_reflns         11273
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      5.382
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0476
_refine_ls_shift/su_max          0.007
_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^+54.7866P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1248
_refine_ls_wR_factor_ref         0.1265
_reflns_Friedel_coverage         0.902
_reflns_Friedel_fraction_full    0.991
_reflns_Friedel_fraction_max     0.976
_reflns_number_gt                10740
_reflns_number_total             11442
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ra00525b1.cif
_cod_data_source_block           shelx
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               7248295
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.508
_shelx_estimated_absorpt_t_max   0.892
_shelx_res_checksum              85953