A hypoxia efficient imidazole-based Ru(ii) arene anticancer agent resistant to deactivation by glutathione.
Purkait, Kallol; Karmakar, Subhendu; Bhattacharyya, Sudipta; Chatterjee, Saptarshi; Dey, Suman Kr; Mukherjee, Arindam; Dalton transactions (Cambridge, England : 2003) 44 (2015) 5969–5973; doi:10.1039/c4dt03983a

data_7034089
_publ_section_title
;
 A hypoxia efficient imidazole-based Ru(ii) arene anticancer agent
 resistant to deactivation by glutathione.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5969
_journal_page_last               5973
_journal_paper_doi               10.1039/c4dt03983a
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C26 H35 Cl F6 N3 P Ru'
_chemical_formula_sum            'C26 H35 Cl F6 N3 P Ru'
_chemical_formula_weight         671.06
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-09-10 deposited with the CCDC.
2015-02-16 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 110.743(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.370(2)
_cell_length_b                   10.0067(12)
_cell_length_c                   17.554(2)
_cell_measurement_reflns_used    9969
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.20
_cell_measurement_theta_min      2.48
_cell_volume                     2853.4(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0575
_diffrn_reflns_av_sigmaI/netI    0.0401
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            43861
_diffrn_reflns_theta_full        28.23
_diffrn_reflns_theta_max         28.23
_diffrn_reflns_theta_min         2.38
_exptl_absorpt_coefficient_mu    0.762
_exptl_absorpt_correction_T_max  0.893
_exptl_absorpt_correction_T_min  0.659
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SABADS; BRUKER; 2008'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Rhombic
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.548
_exptl_crystal_size_mid          0.267
_exptl_crystal_size_min          0.148
_refine_diff_density_max         1.304
_refine_diff_density_min         -1.158
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     364
_refine_ls_number_reflns         7041
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0574
_refine_ls_R_factor_gt           0.0422
_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^)+(0.0550P)^2^+4.8415P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1040
_refine_ls_wR_factor_ref         0.1144
_reflns_number_gt                5613
_reflns_number_total             7064
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt03983a2.cif
_cod_data_source_block           mo_am_134_kp_004a_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/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 3008 2015-01-20 13:52:24Z robertas 

 Adding full bibliography for 7034089.cif.
;
_cod_original_cell_volume        2853.3(6)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7034089