Fine tuning through valence bond tautomerization of ancillary ligands in ruthenium(ii) arene complexes for better anticancer activity and enzyme inhibition properties.
Mandal, Poulami; Malviya, Novina; Guedes da Silva, M Fátima C; Dhankhar, Sandeep Singh; Nagaraja, C. M.; Mobin, Shaikh M.; Mukhopadhyay, Suman; Dalton transactions (Cambridge, England : 2003) 45 (2016) 19277–19289; doi:10.1039/c6dt02969h

data_7041082
_publ_section_title
;
 Fine tuning through valence bond tautomerization of ancillary ligands in
 ruthenium(ii) arene complexes for better anticancer activity and enzyme
 inhibition properties.
;
_journal_issue                   48
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              19277
_journal_page_last               19289
_journal_paper_doi               10.1039/c6dt02969h
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C28 H34 N6 O3 P Ru, B F4, 2(H2 O)'
_chemical_formula_sum            'C28 H38 B F4 N6 O5 P Ru'
_chemical_formula_weight         757.49
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2016-10-09 deposited with the CCDC.
2016-11-03 downloaded from the CCDC.
;
_cell_angle_alpha                105.174(3)
_cell_angle_beta                 98.350(3)
_cell_angle_gamma                92.197(3)
_cell_formula_units_Z            2
_cell_length_a                   9.2108(7)
_cell_length_b                   10.1314(8)
_cell_length_c                   18.1559(12)
_cell_measurement_reflns_used    9124
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.46
_cell_measurement_theta_min      2.24
_cell_volume                     1612.7(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Mercury CSD 3.7'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL2014 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Giacovazzo et al, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_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  0.0394
_diffrn_reflns_av_unetI/netI     0.0235
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            43759
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.533
_diffrn_reflns_theta_min         2.089
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.606
_exptl_absorpt_correction_T_max  0.946
_exptl_absorpt_correction_T_min  0.835
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            gold
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_description       prism
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.100
_platon_squeeze_details
;
;
_refine_diff_density_max         1.221
_refine_diff_density_min         -0.827
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     428
_refine_ls_number_reflns         5967
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0374
_refine_ls_R_factor_gt           0.0350
_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^)+(0.0340P)^2^+4.3965P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0855
_refine_ls_wR_factor_ref         0.0869
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5648
_reflns_number_total             5967
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt02969h2.cif
_cod_data_source_block           Compound2
_cod_depositor_comments
;
The following automatic conversions were performed:
'__diffrn_source' tag replaced with '_diffrn_source' tag.

Automatic conversion script
Id: cif_correct_tags 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7041082--7041085.cif.
;
_cod_database_code               7041082
_shelx_estimated_absorpt_t_min   0.839
_shelx_estimated_absorpt_t_max   0.942
_shelxl_version_number           2014-3
_shelx_res_checksum              64161