Studies on anticancer properties with varying co-ligands in Ru(II) arene benzimidazole system
Porwal, Pragti; Nayek, Sreshtha; Singh, Satyam; Sonawane, Avinash; Grabchev, Ivo; Ganguly, Rakesh; Mukhopadhyay, Suman; Dalton Transactions  (2023) –; doi:10.1039/D3DT00528C

data_7712853
_publ_section_title
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 Studies on anticancer properties with varying co-ligands in Ru(II) arene
 benzimidazole system
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT00528C
_journal_year                    2023
_chemical_formula_sum            'C45 H61 Cl5 N4 O3 Ru3'
_chemical_formula_weight         1186.43
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yac'
_space_group_name_H-M_alt        'P 1 n 1'
_atom_sites_solution_hydrogens   mixed
_audit_update_record
;
2022-08-12 deposited with the CCDC.	2023-04-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.4043(8)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.9791(3)
_cell_length_b                   10.4431(2)
_cell_length_c                   19.2928(4)
_cell_measurement_reflns_used    9080
_cell_measurement_temperature    103.(2)
_cell_measurement_theta_max      30.9368
_cell_measurement_theta_min      2.5969
_cell_volume                     2393.38(9)
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'XS, VERSION 2013/1'
_diffrn_ambient_temperature      103.(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_av_unetI/netI     0.0439
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            59751
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         31.01
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    1.257
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.75
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.646
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.490
_refine_diff_density_min         -0.476
_refine_ls_abs_structure_details
;

Flack x determined using 5416 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.030(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     556
_refine_ls_number_reflns         13919
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0292
_refine_ls_R_factor_gt           0.0247
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0167P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0447
_refine_ls_wR_factor_ref         0.0458
_reflns_Friedel_coverage         0.833
_reflns_Friedel_fraction_full    0.919
_reflns_Friedel_fraction_max     0.831
_reflns_number_gt                12969
_reflns_number_total             13919
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt00528c2.cif
_cod_data_source_block           rgsm27
_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
/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 
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_cod_database_code               7712853
_shelx_res_checksum              43569
_shelx_hkl_checksum              79409