New ruthenium(ii) coordination compounds possessing bidentate aminomethylphosphane ligands: synthesis, characterization and preliminary biological study in vitro.
Płotek, Michał; Starosta, Radosław; Komarnicka, Urszula K.; Skórska-Stania, Agnieszka; Jeżowska-Bojczuk, Małgorzata; Stochel, Grażyna; Kyzioł, Agnieszka; Dalton transactions (Cambridge, England : 2003) 44 (2015) 13969–13978; doi:10.1039/c5dt01119a

data_7035377
_publ_section_title
;
 New ruthenium(ii) coordination compounds possessing bidentate
 aminomethylphosphane ligands: synthesis, characterization and preliminary
 biological study in vitro.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13969
_journal_page_last               13978
_journal_paper_doi               10.1039/c5dt01119a
_journal_volume                  44
_journal_year                    2015
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C38 H50 Cl2 N4 P2 Ru, 2(C H4 O), 2(H2 O)'
_chemical_formula_sum            'C40 H62 Cl2 N4 O4 P2 Ru'
_chemical_formula_weight         896.84
_chemical_name_systematic
'(OC-6-12)-dichlorobis{{1-[4-ethyl(tetrahydro-1,4-diazino-\kN1)]methyl}diphenylphosphine-\kP}ruthenium(II) dimethanolate dihydrate'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2015-03-17T11:28:57-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2015-05-07 deposited with the CCDC.
2015-06-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.084(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.716(3)
_cell_length_b                   10.533(1)
_cell_length_c                   15.764(2)
_cell_measurement_reflns_used    4920
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      36.7842
_cell_measurement_theta_min      3.0581
_cell_measurement_wavelength     0.71073
_cell_volume                     4269.2(8)
_computing_cell_refinement
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
        (compiled Apr 28 2010,14:27:37)
;
_computing_data_collection
;
        CrysAlis CCD, Oxford Diffraction Ltd.,
        Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
        (compiled Apr 28 2010,14:27:37)
;
_computing_data_reduction
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
        (compiled Apr 28 2010,14:27:37)
;
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)'
_computing_structure_solution    'SHELXS-2008 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.3359
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.645
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0275852
_diffrn_orient_matrix_UB_12      -0.0021012
_diffrn_orient_matrix_UB_13      -0.0001156
_diffrn_orient_matrix_UB_21      -0.0007622
_diffrn_orient_matrix_UB_22      -0.0142973
_diffrn_orient_matrix_UB_23      -0.0439024
_diffrn_orient_matrix_UB_31      0.0006713
_diffrn_orient_matrix_UB_32      0.0658431
_diffrn_orient_matrix_UB_33      -0.0095542
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0973
_diffrn_reflns_av_unetI/netI     0.1187
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.645
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            19269
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.645
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         36.871
_diffrn_reflns_theta_min         3.064
_exptl_absorpt_coefficient_mu    0.611
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.87129
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
        (compiled Apr 28 2010,14:27:37)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1880
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_refine_diff_density_max         6.759
_refine_diff_density_min         -1.397
_refine_diff_density_rms         0.242
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         6956
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.971
_refine_ls_R_factor_all          0.1713
_refine_ls_R_factor_gt           0.0971
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.1577P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2263
_refine_ls_wR_factor_ref         0.2634
_reflns_Friedel_coverage         0
_reflns_number_gt                3809
_reflns_number_total             6956
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt01119a2.cif
_cod_data_source_block           rupp1
_cod_depositor_comments
'Adding full bibliography for 7035374--7035378.cif.'
_cod_original_cell_volume        4269.0(8)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7035377
_shelx_estimated_absorpt_t_min   0.75
_shelx_estimated_absorpt_t_max   0.888