Ru(iii)‒TMSO complexes containing azole-based ligands: synthesis and cytotoxicity study
Meiklejohn, Victoria; Depan, Dilip; Boudreaux, Seth P.; Murru, Siva; Perkins, Richard S.; Fronczek, Frank. R.; Srivastava, Radhey S.; New Journal of Chemistry 42 (2018) 6858–; doi:10.1039/C7NJ03267F

data_7057247
_publ_section_title
;
 Ru(iii)--TMSO complexes containing azole-based ligands: synthesis and
 cytotoxicity study
;
_journal_issue                   9
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              6858
_journal_paper_doi               10.1039/C7NJ03267F
_journal_volume                  42
_journal_year                    2018
_chemical_formula_moiety         'C14 H24 Cl3 N4 O Ru S, 0.48(C6 H14)'
_chemical_formula_sum            'C16.92 H30.72 Cl3 N4 O Ru S'
_chemical_formula_weight         545.76
_space_group_IT_number           80
_space_group_name_Hall           'I 4bw'
_space_group_name_H-M_alt        'I 41'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I 4bw'
_symmetry_space_group_name_H-M   'I 41'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-08-25 deposited with the CCDC.
2018-03-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   18.0029(3)
_cell_length_b                   18.0029(3)
_cell_length_c                   26.1780(4)
_cell_measurement_reflns_used    9808
_cell_measurement_temperature    90.0(5)
_cell_measurement_theta_max      36.19
_cell_measurement_theta_min      2.23
_cell_volume                     8484.4(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90.0(5)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Kappa APEX-II DUO'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'TRIUMPH curved graphite'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_sigmaI/netI    0.0372
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            55453
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         36.34
_diffrn_reflns_theta_min         1.37
_exptl_absorpt_coefficient_mu    1.232
_exptl_absorpt_correction_T_max  0.8663
_exptl_absorpt_correction_T_min  0.7282
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2004)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.709
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             4468
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: hexane'
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_platon_squeeze_details
;
The 384 electrons per cell removed by SQUEEZE correspond to 7.68
molecules of disordered hexane per cell, or 0.48 per Ru complex.
The solvent is included in the formula, FW, density, etc., but is
not in the model.
;
_refine_diff_density_max         1.016
_refine_diff_density_min         -0.509
_refine_diff_density_rms         0.091
_refine_ls_abs_structure_details '9039 Friedel pairs (Flack, 1983)'
_refine_ls_abs_structure_Flack   -0.021(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     453
_refine_ls_number_reflns         19491
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_gt           0.0296
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0364P)^2^+1.5453P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0686
_refine_ls_wR_factor_ref         0.0706
_reflns_number_gt                17725
_reflns_number_total             19491
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c7nj03267f2.cif
_cod_data_source_block           VM019
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7057246--7057249.cif.
;
_cod_original_sg_symbol_Hall     'I 4bw '
_cod_original_sg_symbol_H-M      'I 41   '
_cod_database_code               7057247