Proton-responsive naphthyridinone-based Ru<sup>II</sup> complexes and their reactivity with water and alcohols.
Gallardo-Villagrán, Manuel; Rivada-Wheelaghan, Orestes; Rahaman, S. M. Wahidur; Fayzullin, Robert R.; Khusnutdinova, Julia R.; Dalton transactions (Cambridge, England : 2003) 49 (2020) 12756–12766; doi:10.1039/d0dt02505d

data_7705307
_publ_section_title
;
 Proton-responsive naphthyridinone-based Ru<sup>II</sup> complexes and
 their reactivity with water and alcohols.
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12756
_journal_page_last               12766
_journal_paper_doi               10.1039/d0dt02505d
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C30 H42 Cl2 N4 O2 P2 Ru, 1.5(C6 H6)'
_chemical_formula_sum            'C39 H51 Cl2 N4 O2 P2 Ru'
_chemical_formula_weight         841.74
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-06-14 deposited with the CCDC.	2020-08-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.6750(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.65544(11)
_cell_length_b                   16.40142(13)
_cell_length_c                   16.48977(14)
_cell_measurement_reflns_used    117037
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      32.5250
_cell_measurement_theta_min      2.3110
_cell_volume                     3950.46(5)
_computing_cell_refinement       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_molecular_graphics
;
WinGX (Farrugia, 2012); Olex2 (Dolomanov et al., 2009);
ORTEP-3 (Farrugia, 2012); PLATON (Spek, 2009); enCIFer (Allen, 2004)
;
_computing_publication_material
;
WinGX (Farrugia, 2012); PLATON (Spek, 2009); ORTEP-3 (Farrugia, 2012);
Olex2 (Dolomanov et al., 2009); enCIFer (Allen, 2004)
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa dual offset/far'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_unetI/netI     0.0136
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            237734
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.355
_diffrn_reflns_theta_min         2.177
_diffrn_source                   'microfocus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.652
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.480
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.20a (Rigaku Oxford Diffraction, 2015).
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model. Empirical absorption correction using
spherical harmonics, frame scaling and detector area scaling,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_description       prism
_exptl_crystal_F_000             1748
_exptl_crystal_recrystallization_method
'from a concentrated benzene solution at -20 \%C'
_exptl_crystal_size_max          0.256
_exptl_crystal_size_mid          0.166
_exptl_crystal_size_min          0.098
_refine_diff_density_max         0.804
_refine_diff_density_min         -0.717
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         13567
_refine_ls_number_restraints     80
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0224
_refine_ls_R_factor_gt           0.0202
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0197P)^2^+2.3325P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0487
_refine_ls_wR_factor_ref         0.0494
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12713
_reflns_number_total             13567
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt02505d2.cif
_cod_data_source_block           jk337
_cod_depositor_comments
'Adding full bibliography for 7705307--7705310.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7705307
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.851
_shelx_estimated_absorpt_t_max   0.939
_shelx_res_checksum              45699