Antiproliferative activity of ruthenium(ii) arene complexes with mono- and bidentate pyridine-based ligands.
Richter, Stefan; Singh, Sushma; Draca, Dijana; Kate, Anup; Kumbhar, Anupa; Kumbhar, Avinash S.; Maksimovic-Ivanic, Danijela; Mijatovic, Sanja; Lönnecke, Peter; Hey-Hawkins, Evamarie; Dalton transactions (Cambridge, England : 2003) 45 (2016) 13114–13125; doi:10.1039/c6dt01782g

data_7040596
_publ_section_title
;
 Antiproliferative activity of ruthenium(ii) arene complexes with mono-
 and bidentate pyridine-based ligands.
;
_journal_issue                   33
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13114
_journal_page_last               13125
_journal_paper_doi               10.1039/c6dt01782g
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C67 H84 Cl5 F18 N4 O5 P3 Ru4'
_chemical_formula_weight         2041.82
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
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_atom_sites_solution_secondary   difmap
_audit_creation_date             2015-03-11T16:34:07-00:00
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_audit_update_record
;
2015-08-28 deposited with the CCDC.
2016-05-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.8300(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_c                   24.4357(4)
_cell_measurement_reflns_used    13913
_cell_measurement_temperature    130(2)
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_cell_volume                     7840.7(2)
_computing_cell_refinement
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        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
        (compiled Aug 13 2014,18:06:01)
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        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
        (compiled Aug 13 2014,18:06:01)
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_computing_data_reduction
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        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
        (compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics
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 ORTEP3 for Windows
 L. J. Farrugia, J. Appl. Crystallogr. 1997, 30, 565.
;
_computing_publication_material
;
 WINGX
 L.J. Farrugia,
 J. Appl. Cryst., 2012, 45, 849-854.
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution
;
 SHELXT-2014
 Program for Crystal Structure Analysis (Release 2014-4)
 G. M. Sheldrick, Instit\"ut f\"ur Anorganische Chemie der Universit\"at,
 Tammanstrasse 4, D-3400 G\"ottingen, Germany.
 G. M. Sheldrick, Acta. Cryst., 2015, A71, 3 - 8
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_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      130(2)
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_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
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_diffrn_orient_matrix_UB_11      0.0146148
_diffrn_orient_matrix_UB_12      0.0084284
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_diffrn_radiation_monochromator  graphite
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_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0613
_diffrn_reflns_av_unetI/netI     0.0988
_diffrn_reflns_Laue_measured_fraction_full 1
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_diffrn_reflns_limit_h_min       -26
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_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -34
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_diffrn_reflns_theta_full        30.508
_diffrn_reflns_theta_max         30.508
_diffrn_reflns_theta_min         2.05
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.08
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_exptl_absorpt_process_details
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
        (compiled Aug 13 2014,18:06:01)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_density_diffrn    1.73
_exptl_crystal_description       prism
_exptl_crystal_F_000             4088
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.63
_refine_diff_density_min         -1.133
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.03
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     991
_refine_ls_number_reflns         23939
_refine_ls_number_restraints     210
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.105
_refine_ls_R_factor_gt           0.0573
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0554P)^2^+15.7960P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1281
_refine_ls_wR_factor_ref         0.1511
_reflns_Friedel_coverage         0
_reflns_number_gt                15123
_reflns_number_total             23939
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt01782g2.cif
_cod_data_source_block           compound5_x2220fin
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7040596