New dinuclear arene Ru(ii) benzilbis(furoylhydrazone) complexes: synthesis, structure, and anticancer activity
Monika, Sankar; Ramesh, Rengan; New Journal of Chemistry 47 (2023) 15622–15630; doi:10.1039/D3NJ02869K

data_7062655
_publ_section_title
;
 New dinuclear arene Ru(ii) benzilbis(furoylhydrazone) complexes:
 synthesis, structure, and anticancer activity
;
_journal_issue                   33
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              15622
_journal_page_last               15630
_journal_paper_doi               10.1039/D3NJ02869K
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety         'C44 H44 Cl2 N4 O4 Ru2'
_chemical_formula_sum            'C44 H44 Cl2 N4 O4 Ru2'
_chemical_formula_weight         965.87
_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   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2023-06-17
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;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-06-19 deposited with the CCDC.	2023-07-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_length_c                   18.698(3)
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_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
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_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker SAINT'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0547
_diffrn_reflns_av_unetI/netI     0.0394
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.989
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_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -22
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_diffrn_reflns_point_group_measured_fraction_full 0.996
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.111
_diffrn_reflns_theta_min         2.087
_exptl_absorpt_coefficient_mu    0.853
_exptl_absorpt_correction_T_max  0.8360
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Krause et al., 2015'
_exptl_crystal_density_diffrn    1.460
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0479P)^2^+13.7873P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1394
_refine_ls_wR_factor_ref         0.1612
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9625
_reflns_number_total             12819
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nj02869k2.cif
_cod_data_source_block           drjj_anu_12072021_0m_sq
_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 

 Adding full bibliography for 7062655.cif.
;
_cod_original_cell_volume        4395.4(14)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7062655
_shelx_shelxl_version_number     2019/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C15(H15), C16(H16), C18(H18), C21(H21), C22(H22), C35(H35), C37(H37),
 C38(H38), C40(H40), C42(H42)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C12(H12), C13(H13), C14(H14),
 C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C32(H32), C33(H33), C34(H34)
2.c Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C24(H24A,H24B,H24C), C41(H41A,H41B,
 H41C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C)
;
_shelx_res_checksum              59543
_shelx_fab_checksum              63456
_olex2_submission_special_instructions 'No special instructions were received'