Investigating the reactivity of neutral water-soluble Ru(ii)‒PTA carbonyls towards the model imine ligands pyridine and 2,2′-bipyridine
Battistin, Federica; Vidal, Alessio; Balducci, Gabriele; Alessio, Enzo; RSC Advances 10 (2020) 26717–26727; doi:10.1039/D0RA05898J

data_7240896
_publ_section_title
;
 Investigating the reactivity of neutral water-soluble Ru(ii)--PTA
 carbonyls towards the model imine ligands pyridine and
 2,2&#x2032;-bipyridine
;
_journal_issue                   45
_journal_name_full               'RSC Advances'
_journal_page_first              26717
_journal_page_last               26727
_journal_paper_doi               10.1039/D0RA05898J
_journal_volume                  10
_journal_year                    2020
_chemical_formula_moiety         'C29 H44 N11 O P3 Ru, 2(Cl), 7(H2 O)'
_chemical_formula_sum            'C29 H58 Cl2 N11 O8 P3 Ru'
_chemical_formula_weight         953.74
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2020-06-04 deposited with the CCDC.	2020-07-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.121(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.784(5)
_cell_length_b                   13.5660(12)
_cell_length_c                   23.229(3)
_cell_measurement_reflns_used    61971
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.085
_cell_measurement_theta_min      1.611
_cell_volume                     3923.4(17)
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_collection       'Elettra XRD1 Data Collection SW'
_computing_data_reduction        'XDS - CCP4'
_computing_molecular_graphics    'Ortep3 for Windows'
_computing_publication_material  'private software'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type
;
Huber 4-circles Kappa Goniometer, Pilatus 2M detector
;
_diffrn_measurement_method       'Rotating crystal'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.700
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_av_unetI/netI     0.0161
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            132580
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        24.835
_diffrn_reflns_theta_max         29.085
_diffrn_reflns_theta_min         1.611
_diffrn_source                   'Elettra Synchrotron - XRD1 BL'
_exptl_absorpt_coefficient_mu    0.683
_exptl_absorpt_correction_T_max  1.067
_exptl_absorpt_correction_T_min  0.841
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
        Parkin S,Moezzi B & Hope H, (1995) J. Appl. Cryst. 28, 53-56
        Cubic fit to sin(theta)/lambda - 24 parameters
;
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_description       prism
_exptl_crystal_F_000             1984
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: water/acetone'
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.755
_refine_diff_density_min         -0.743
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       0.0164(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     530
_refine_ls_number_reflns         10889
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      0.967
_refine_ls_R_factor_all          0.0243
_refine_ls_R_factor_gt           0.0242
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0473P)^2^+2.9571P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0701
_refine_ls_wR_factor_ref         0.0702
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10849
_reflns_number_total             10889
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ra05898j2.cif
_cod_data_source_block           fb228-05
_cod_depositor_comments
'Adding full bibliography for 7240894--7240896.cif.'
_cod_original_cell_volume        3923.4(18)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7240896
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.821
_shelx_estimated_absorpt_t_max   0.876
_shelx_res_checksum              12341