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_7035375
_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_formula_moiety         'C38 H46 Cl2 N4 O2 P2 Ru, 2(C2 H3 N)'
_chemical_formula_sum            'C42 H52 Cl2 N6 O2 P2 Ru'
_chemical_formula_weight         906.8
_chemical_name_systematic
(OC-6-33)-bis(acetonitrile)dichlorobis{[4-(tetrahydro-1,4-oxazino)methyl]diphenylphosphine-?P}ruthenium(II)
_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   geom
_audit_creation_date             2015-03-14T06:35:02-00:00
_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
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_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_c                   23.8880(5)
_cell_measurement_reflns_used    4757
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.82
_cell_measurement_theta_min      3.02
_cell_measurement_wavelength     0.71073
_cell_volume                     4257.70(18)
_computing_cell_refinement
'CrysalisPro  Version 1.171.33.66 (Agilent Technologies, 2010)'
_computing_data_collection
'CrysalisPro  Version 1.171.33.66 (Agilent Technologies, 2010)'
_computing_data_reduction
'CrysalisPro  Version 1.171.33.66 (Agilent Technologies, 2010)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SIR-92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_max 0.822
_diffrn_measurement_details
;
  1 omega  -91.00    9.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -24.2777  -77.0000 -150.0000 100

  2 omega   35.00  107.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       23.0277  178.0000  120.0000 72

;
_diffrn_measurement_device_type  'Xcalibur, Ruby'
_diffrn_orient_matrix_UB_11      -0.0608788000
_diffrn_orient_matrix_UB_12      -0.0006239000
_diffrn_orient_matrix_UB_13      -0.0018016000
_diffrn_orient_matrix_UB_21      0.0008781000
_diffrn_orient_matrix_UB_22      0.0450350000
_diffrn_orient_matrix_UB_23      0.0056853000
_diffrn_orient_matrix_UB_31      -0.0089236000
_diffrn_orient_matrix_UB_32      0.0086529000
_diffrn_orient_matrix_UB_33      -0.0297416000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0202
_diffrn_reflns_av_unetI/netI     0.039
_diffrn_reflns_Laue_measured_fraction_full 0.957
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_diffrn_reflns_point_group_measured_fraction_full 0.957
_diffrn_reflns_point_group_measured_fraction_max 0.822
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         31.893
_diffrn_reflns_theta_min         3.024
_exptl_absorpt_coefficient_mu    0.612
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97827
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_description       needle
_exptl_crystal_F_000             1880
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.11
_refine_diff_density_min         -0.641
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     252
_refine_ls_number_reflns         6038
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0402
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0465P)^2^+7.7969P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0978
_refine_ls_wR_factor_ref         0.1053
_reflns_Friedel_coverage         0
_reflns_number_gt                5071
_reflns_number_total             6038
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt01119a2.cif
_cod_data_source_block           rupm1a
_cod_depositor_comments
'Adding full bibliography for 7035374--7035378.cif.'
_cod_original_cell_volume        4257.69(18)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7035375
_shelx_estimated_absorpt_t_min   0.887
_shelx_estimated_absorpt_t_max   0.97